4-(benzenesulfonyl)-5-chlorocycloheptan-1-one

C13H15ClO3S — CID 11033473

IUPAC4-(benzenesulfonyl)-5-chlorocycloheptan-1-one
SMILESO=C1CCC(Cl)C(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H15ClO3S/c14-12-8-6-10(15)7-9-13(12)18(16,17)11-4-2-1-3-5-11/h1-5,12-13H,6-9H2
InChIKeyZKMVOGBIOAFUPA-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.58
Rot. Bonds2

About 4-(benzenesulfonyl)-5-chlorocycloheptan-1-one

4-(benzenesulfonyl)-5-chlorocycloheptan-1-one (PubChem CID 11033473) has the molecular formula C13H15ClO3S and a molecular weight of 286.78 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-5-chlorocycloheptan-1-one.

Molecular Properties

Compound Name4-(benzenesulfonyl)-5-chlorocycloheptan-1-one
PubChem CID11033473
Molecular FormulaC13H15ClO3S
Molecular Weight286.78 g/mol
Exact Mass286.04
IUPAC Name4-(benzenesulfonyl)-5-chlorocycloheptan-1-one
SMILESO=C1CCC(Cl)C(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H15ClO3S/c14-12-8-6-10(15)7-9-13(12)18(16,17)11-4-2-1-3-5-11/h1-5,12-13H,6-9H2
InChIKeyZKMVOGBIOAFUPA-UHFFFAOYSA-N
XLogP2.58
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile
CID 11139961
3-(benzenesulfonyl)cyclopentan-1-one
CID 64722631
(1S,2R,4R,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylic acid
CID 92801240
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
cis-(1S,2R)-2-(benzenesulfonyl)cyclohexan-1-ol
CID 11746739
2-(benzenesulfonyl)cyclohexane-1-carbonitrile
CID 64690352
(1R,2S,4S,5S)-4-(benzenesulfonyl)-5-chlorocyclohexane-1,2-dicarboxylate
CID 11921533
[2-(chloromethyl)cyclohexyl]sulfonylbenzene
CID 67997252
(2-methylcyclopentyl)sulfonylbenzene
CID 14669547
[(1R,2R)-2-methylcyclohexyl]sulfonylbenzene
CID 102011157
2-(benzenesulfonyl)cyclohexan-1-amine
CID 62918222
(1R,2R,3R)-2-amino-3-(benzenesulfonyl)cyclopentan-1-ol
CID 10911682

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-5-chlorocycloheptan-1-one?
The IUPAC name of 4-(benzenesulfonyl)-5-chlorocycloheptan-1-one (CID 11033473) is 4-(benzenesulfonyl)-5-chlorocycloheptan-1-one.
What is the SMILES notation for 4-(benzenesulfonyl)-5-chlorocycloheptan-1-one?
The canonical SMILES for 4-(benzenesulfonyl)-5-chlorocycloheptan-1-one is O=C1CCC(Cl)C(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-5-chlorocycloheptan-1-one?
The InChIKey is ZKMVOGBIOAFUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3S/c14-12-8-6-10(15)7-9-13(12)18(16,17)11-4-2-1-3-5-11/h1-5,12-13H,6-9H2.
What are the key properties of 4-(benzenesulfonyl)-5-chlorocycloheptan-1-one?
4-(benzenesulfonyl)-5-chlorocycloheptan-1-one has a molecular weight of 286.78 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-5-chlorocycloheptan-1-one is sourced from PubChem (CID 11033473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).