3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol

C17H22O3S — CID 135049709

IUPAC3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol
SMILESCC(C)=C(C)C1(O)C=C(S(=O)(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C17H22O3S/c1-12(2)14(4)17(18)10-13(3)16(11-17)21(19,20)15-8-6-5-7-9-15/h5-9,11,13,18H,10H2,1-4H3
InChIKeyMKLAIYZLNHOXFW-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.47
Rot. Bonds3

About 3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol

3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol (PubChem CID 135049709) has the molecular formula C17H22O3S and a molecular weight of 306.43 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol.

Molecular Properties

Compound Name3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol
PubChem CID135049709
Molecular FormulaC17H22O3S
Molecular Weight306.43 g/mol
Exact Mass306.13
IUPAC Name3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol
SMILESCC(C)=C(C)C1(O)C=C(S(=O)(=O)c2ccccc2)C(C)C1
InChIInChI=1S/C17H22O3S/c1-12(2)14(4)17(18)10-13(3)16(11-17)21(19,20)15-8-6-5-7-9-15/h5-9,11,13,18H,10H2,1-4H3
InChIKeyMKLAIYZLNHOXFW-UHFFFAOYSA-N
XLogP3.47
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-5-(phenylthio)octa-1,6-dien-3-ol
CID 551454
(E)-6-methyl-4-(4-methylphenyl)sulfonylhept-3-ene-2,5-diol
CID 14296286
(E)-2,5-dimethyl-3-(4-methylphenyl)sulfonylhex-2-ene-1,4-diol
CID 14296290
5-(Benzenesulfonyl)-3,7-dimethylocta-1,6-dien-3-ol
CID 131854697
5-(4-Fluorophenyl)sulfonyl-2,5-dimethylhexan-2-ol
CID 70259231
(1S,4S)-3-(benzenesulfonyl)-4-ethylcyclohex-2-en-1-ol
CID 10015780
4-(Benzenesulfonyl)-2-methylbutan-2-ol
CID 14409299
(2S)-1-(benzenesulfonyl)-2,4-dimethylpentane-2,4-diol
CID 10730903
3-(Benzenesulfonyl)-7,12-dimethyl-9-propan-2-ylbenzo[a]heptalene-2,4-diol
CID 12109965
3-(Benzenesulfonyl)-1,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-2,4-diol
CID 12109966
2-(Benzenesulfonyl)-4,7,12-trimethyl-9-propan-2-ylbenzo[a]heptalene-1,3-diol
CID 12109967
1-(3-Methyl-1-phenylsulfanylbuta-1,2-dienyl)cyclopentan-1-ol
CID 13171783

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol?
The IUPAC name of 3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol (CID 135049709) is 3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol.
What is the SMILES notation for 3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol?
The canonical SMILES for 3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol is CC(C)=C(C)C1(O)C=C(S(=O)(=O)c2ccccc2)C(C)C1.
What is the InChIKey of 3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol?
The InChIKey is MKLAIYZLNHOXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3S/c1-12(2)14(4)17(18)10-13(3)16(11-17)21(19,20)15-8-6-5-7-9-15/h5-9,11,13,18H,10H2,1-4H3.
What are the key properties of 3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol?
3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol has a molecular weight of 306.43 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-4-methyl-1-(3-methylbut-2-en-2-yl)cyclopent-2-en-1-ol is sourced from PubChem (CID 135049709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).