6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol

C13H18O4S — CID 159982191

IUPAC6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol
SMILESC=CC(O)C(O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-3-12(14)13(15)8-9-18(16,17)11-6-4-10(2)5-7-11/h3-7,12-15H,1,8-9H2,2H3
InChIKeyOFXIUUQRCXTKJZ-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.07
Rot. Bonds6

About 6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol

6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol (PubChem CID 159982191) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol.

Molecular Properties

Compound Name6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol
PubChem CID159982191
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol
SMILESC=CC(O)C(O)CCS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O4S/c1-3-12(14)13(15)8-9-18(16,17)11-6-4-10(2)5-7-11/h3-7,12-15H,1,8-9H2,2H3
InChIKeyOFXIUUQRCXTKJZ-UHFFFAOYSA-N
XLogP1.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-(3-phenylhex-5-enylsulfonyl)benzene
CID 158844988
(2R,3S)-3-fluoro-1-(4-methylphenyl)sulfonylhex-5-en-2-ol
CID 23255463
2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene
CID 69003799
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
[(3R)-3-hydroxypent-4-enyl] 4-methylbenzenesulfonate
CID 132553821
1-methyl-4-(3-methylheptylsulfonyl)benzene
CID 131995099
(3R,4E)-4-(4-methylphenyl)sulfonylhepta-1,4,6-trien-3-ol
CID 11615925
4-methylbenzenesulfonic acid;(2R)-pent-4-en-2-ol
CID 71381106
1-(3,7-dimethyloctylsulfonyl)-4-methylbenzene
CID 70500415

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol?
The IUPAC name of 6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol (CID 159982191) is 6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol.
What is the SMILES notation for 6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol?
The canonical SMILES for 6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol is C=CC(O)C(O)CCS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol?
The InChIKey is OFXIUUQRCXTKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-3-12(14)13(15)8-9-18(16,17)11-6-4-10(2)5-7-11/h3-7,12-15H,1,8-9H2,2H3.
What are the key properties of 6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol?
6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol has a molecular weight of 270.35 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)sulfonylhex-1-ene-3,4-diol is sourced from PubChem (CID 159982191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).