(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol

C13H18O3S — CID 102026404

IUPAC(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
SMILESCCCC[C@@H](O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O3S/c1-2-3-7-12(14)10-11-17(15,16)13-8-5-4-6-9-13/h4-6,8-12,14H,2-3,7H2,1H3/b11-10+/t12-/m1/s1
InChIKeyDHQCOAWESRASSS-HCRIHEDKSA-N
MW254.35 g/mol
LogP2.53
Rot. Bonds6

About (E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol

(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol (PubChem CID 102026404) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol.

Molecular Properties

Compound Name(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
PubChem CID102026404
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
SMILESCCCC[C@@H](O)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O3S/c1-2-3-7-12(14)10-11-17(15,16)13-8-5-4-6-9-13/h4-6,8-12,14H,2-3,7H2,1H3/b11-10+/t12-/m1/s1
InChIKeyDHQCOAWESRASSS-HCRIHEDKSA-N
XLogP2.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,3R)-5-amino-1-(benzenesulfonyl)pent-1-en-3-ol
CID 10926321
(E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol
CID 165356689
(E,3S)-1-(4-methylphenyl)sulfonylhex-1-en-3-ol
CID 15727628
[(E,3R)-5-(benzenesulfonyl)-3-hydroxypent-4-enyl]azanium;2,2,2-trifluoroacetate
CID 10926320
(E,3R)-1-(benzenesulfonyl)-4-methylpent-1-en-3-ol
CID 14785606
ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate
CID 10644349
[3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene
CID 101056840
(E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol
CID 102324017
[(E,1S)-3-(benzenesulfonyl)-1-[(E)-oct-2-enoxy]prop-2-enyl]benzene
CID 102507667
(Z)-1-(benzenesulfonyl)-2-phenylundec-1-en-3-ol
CID 135077156
[(Z)-2-phenyltellanylhex-1-enyl]sulfonylbenzene
CID 11373724
(E)-1-(benzenesulfonyl)prop-1-en-2-ol
CID 118410381

Frequently Asked Questions

What is the IUPAC name of (E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol?
The IUPAC name of (E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol (CID 102026404) is (E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol.
What is the SMILES notation for (E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol?
The canonical SMILES for (E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol is CCCC[C@@H](O)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol?
The InChIKey is DHQCOAWESRASSS-HCRIHEDKSA-N. The full InChI is InChI=1S/C13H18O3S/c1-2-3-7-12(14)10-11-17(15,16)13-8-5-4-6-9-13/h4-6,8-12,14H,2-3,7H2,1H3/b11-10+/t12-/m1/s1.
What are the key properties of (E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol?
(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol has a molecular weight of 254.35 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol is sourced from PubChem (CID 102026404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).