(E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol

C13H18O3S — CID 134895261

IUPAC(E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol
SMILESCC(C)C(O)C/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O3S/c1-11(2)13(14)9-6-10-17(15,16)12-7-4-3-5-8-12/h3-8,10-11,13-14H,9H2,1-2H3/b10-6+
InChIKeyNIBLWMSRMQSSMH-UXBLZVDNSA-N
MW254.35 g/mol
LogP2.38
Rot. Bonds5

About (E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol

(E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol (PubChem CID 134895261) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is (E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol.

Molecular Properties

Compound Name(E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol
PubChem CID134895261
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name(E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol
SMILESCC(C)C(O)C/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H18O3S/c1-11(2)13(14)9-6-10-17(15,16)12-7-4-3-5-8-12/h3-8,10-11,13-14H,9H2,1-2H3/b10-6+
InChIKeyNIBLWMSRMQSSMH-UXBLZVDNSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-6-(benzenesulfonyl)-2-methylhex-5-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

Frequently Asked Questions

What is the IUPAC name of (E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol?
The IUPAC name of (E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol (CID 134895261) is (E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol.
What is the SMILES notation for (E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol?
The canonical SMILES for (E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol is CC(C)C(O)C/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol?
The InChIKey is NIBLWMSRMQSSMH-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H18O3S/c1-11(2)13(14)9-6-10-17(15,16)12-7-4-3-5-8-12/h3-8,10-11,13-14H,9H2,1-2H3/b10-6+.
What are the key properties of (E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol?
(E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol has a molecular weight of 254.35 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(benzenesulfonyl)-2-methylhex-5-en-3-ol is sourced from PubChem (CID 134895261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).