Standard Compound Records

Database Entry: cq_01717

2D-Structure

3D-Structure

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Basic Information

Name:Cyclohexylsulfamate;Cyclohexylsulfamic acid;Cylamic acid;Cyclohexylamide sulfate
Synonyms:Cyclohexylsulfamate;Cyclohexylsulfamic acid;Cylamic acid;Cyclohexylamide sulfate;100-88-9;4-12-00-00102 (Beilstein Handbook Reference);45951-45-9;BRN 2208885;CYCLAMATE;Cyclamic acid;Cyclamic acid [USAN:BAN];Cyclohexanesulfamic acid;Cyclohexanesulphamic acid;Cyclohexylamidosulfuric acid;Cyclohexylamidosulphuric acid;Cyclohexylamine sulfamic acid;Cyclohexylaminesulfonic acid;Cyclohexylaminesulphonic acid;Cyclohexylsulphamic acid;EINECS 202-898-1;HSDB 275;Hexamic acid;N-Cyclohexylsulfamic acid;N-Cyclohexylsulphamic acid;NSC 220327;Polycat 200;Sucaryl;Sucaryl acid;Sulfamic acid, cyclohexyl-;Sulfuric acid monoamide, N-cyclohexyl-;(sulfoamino)cyclohexane
Molecular Weight:179.23732
Formula:C6H13NO3S
CAS:100-88-9;45951-45-9
Isomeric SMILES:C1CCC(CC1)NS(=O)(=O)O
Canonical SMILES:C1CCC(CC1)NS(=O)(=O)O
InChI:InChI=1/C6H13NO3S/c8-11(9,10)7-6-4-2-1-3-5-6/h6-7H,1-5H2,(H,8,9,10)
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-1.61 [MEYLAN,WM & HOWARD,PH (1995)]

Biology and Chemistry related

KEGG Compound ID:C02824
PubChem SID:150611
PubChem CID:7533
ChemIDplus:000100889
CHEBI:15964
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0689|
BMRB ID:|N_cyclohexylsulfamic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00671 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C3231317,21,22,136644.3N_AN_AN_A
2N17923,24,277N_AN_AN_AN_A
3S241417,14,15,161111N_AN_AN_AN_A
4O1472488N_AN_AN_AN_A
5O1572498N_AN_AN_AN_A
6O16824,1108N_AN_AN_AN_A
7C2211223,19,9,104432.5N_AN_AN_A
8C2191121,18,5,62222.6N_AN_AN_A
9C2181019,20,3,41128.0N_AN_AN_A
10C2201118,22,7,83222.6N_AN_AN_A
11C2221223,20,11,125432.5N_AN_AN_A
12H13623N_AN_A2.57N_AN_AN_A
13H9521N_AN_A1.535N_AN_AN_A
14H10521N_AN_A1.785N_AN_AN_A
15H5419N_AN_A1.11N_AN_AN_A
16H6419N_AN_A1.21N_AN_AN_A
17H3318N_AN_A1.435N_AN_AN_A
18H4318N_AN_A1.465N_AN_AN_A
19H7420N_AN_A1.11N_AN_AN_A
20H8420N_AN_A1.21N_AN_AN_A
21H11522N_AN_A1.535N_AN_AN_A
22H12522N_AN_A1.785N_AN_AN_A
23H2217N_AN_A2.0N_AN_AN_A
24H1116N_AN_A2.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:179.061613979
C13N14 Mass data:185.081743006
C12N15 Mass data:180.058648872
C13N15 Mass data:186.078777899

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 3 E2
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: