(E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol

C13H18O3S — CID 15727628

IUPAC(E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol
SMILESCCC[C@H](O)/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O3S/c1-3-4-12(14)9-10-17(15,16)13-7-5-11(2)6-8-13/h5-10,12,14H,3-4H2,1-2H3/b10-9+/t12-/m0/s1
InChIKeySGMFMULCDWJJBP-VMPCVLLUSA-N
MW254.35 g/mol
LogP2.44
Rot. Bonds5

About (E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol

(E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol (PubChem CID 15727628) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol.

Molecular Properties

Compound Name(E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol
PubChem CID15727628
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol
SMILESCCC[C@H](O)/C=C/S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H18O3S/c1-3-4-12(14)9-10-17(15,16)13-7-5-11(2)6-8-13/h5-10,12,14H,3-4H2,1-2H3/b10-9+/t12-/m0/s1
InChIKeySGMFMULCDWJJBP-VMPCVLLUSA-N
XLogP2.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
tris(diethylamino)-[(E)-2-(4-methylphenyl)sulfonylethenyl]phosphanium
CID 12583575
1-[(E)-3-methoxypent-1-enyl]sulfonyl-4-methylbenzene
CID 14245589
[(E)-1-(4-methylphenyl)sulfonylpent-1-en-3-yl] acetate
CID 14245590
[(1R)-1-hydroxybutyl] 4-methylbenzenesulfonate
CID 87258202
1-methyl-4-[(1E,3E)-4-(4-methylphenyl)sulfonylbuta-1,3-dienyl]sulfonylbenzene
CID 10570649
1-[(E)-hex-1-enyl]sulfonyl-4-methylbenzene
CID 12556455
(E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol
CID 165356689
(E)-2,2-dimethyl-8-(4-methylphenyl)sulfonyloct-7-en-3-ol
CID 15358133
ethyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 11230550
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
1-[(E)-2-fluoroethenyl]sulfonyl-4-methylbenzene
CID 13418310

Frequently Asked Questions

What is the IUPAC name of (E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol?
The IUPAC name of (E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol (CID 15727628) is (E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol.
What is the SMILES notation for (E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol?
The canonical SMILES for (E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol is CCC[C@H](O)/C=C/S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol?
The InChIKey is SGMFMULCDWJJBP-VMPCVLLUSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-4-12(14)9-10-17(15,16)13-7-5-11(2)6-8-13/h5-10,12,14H,3-4H2,1-2H3/b10-9+/t12-/m0/s1.
What are the key properties of (E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol?
(E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol has a molecular weight of 254.35 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol is sourced from PubChem (CID 15727628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).