Standard Compound Records

Database Entry: cq_18081

2D-Structure

3D-Structure

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Basic Information

Name:sulfolane
Synonyms:sulfolane;2,3,4,5-tetrahydrothiophene-1,1-dioxide;1,1-dioxidetetrahydrothiofuran;1,1-dioxothiolan;1,1-dioxidetetrahydrothiophene;bondelane A;bondolane A;cyclic tetramethylene sulfone;cyclotetramethylene sulfone;dihydrobutadiene sulfone;dihydrobutadiene sulphone;dioxothiolan;sulfalone;sulfolan;sulpholane;tetramethylene sulfone;sulphoxaline;tetrahydrothiophene 1,1-dioxide;tetrahydrothiophene 1-dioxide;tetrahydrothiophene dioxide;thiacyclopentane dioxide;thiophene, tetrahydro-, 1,1-dioxide
Molecular Weight:120.17012
Formula:C4H8O2S
CAS:126-33-0
Isomeric SMILES:[H]C1([H])C([H])([H])C([H])([H])S(=O)(=O)C1([H])[H]
Canonical SMILES:
InChI:InChI=1/C4H8O2S/c5-7(6)3-1-2-4-7/h1-4H2
Experimental Water Solubility:
Predicted Water Solubility:1E+006 mg/L [RIDDICK,JA ET AL. (1986)]
Experimental LogP(octanol-water):-0.77 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-0.65 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:|CPD-3747|
UM-BBD ID:
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O931555N_AN_AN_AN_A
2O1031565N_AN_AN_AN_A
3C211413,12,1,21122.8N_AN_AN_A
4C212414,11,3,42122.8N_AN_AN_A
5C213515,11,5,63351.4N_AN_AN_A
6C214515,12,7,84351.4N_AN_AN_A
7S15614,13,10,977N_AN_AN_AN_A
8H1111N_AN_A2.23N_AN_AN_A
9H2111N_AN_A2.23N_AN_AN_A
10H3112N_AN_A2.23N_AN_AN_A
11H4112N_AN_A2.23N_AN_AN_A
12H5213N_AN_A3.0N_AN_AN_A
13H6213N_AN_A3.0N_AN_AN_A
14H7214N_AN_A3.0N_AN_AN_A
15H8214N_AN_A3.0N_AN_AN_A

Mass Spectra related

C12N14 Mass data:120.024500191
C13N14 Mass data:124.037919542
C12N15 Mass data:120.024500191
C13N15 Mass data:124.037919542

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:biocyc
Similar Structure:
Comments: