2-(benzenesulfonyl)-2-chlorocycloheptan-1-one

C13H15ClO3S — CID 134890252

IUPAC2-(benzenesulfonyl)-2-chlorocycloheptan-1-one
SMILESO=C1CCCCCC1(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15ClO3S/c14-13(10-6-2-5-9-12(13)15)18(16,17)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyMRANKPHQGHNLEA-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.93
Rot. Bonds2

About 2-(benzenesulfonyl)-2-chlorocycloheptan-1-one

2-(benzenesulfonyl)-2-chlorocycloheptan-1-one (PubChem CID 134890252) has the molecular formula C13H15ClO3S and a molecular weight of 286.78 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-2-chlorocycloheptan-1-one.

Molecular Properties

Compound Name2-(benzenesulfonyl)-2-chlorocycloheptan-1-one
PubChem CID134890252
Molecular FormulaC13H15ClO3S
Molecular Weight286.78 g/mol
Exact Mass286.04
IUPAC Name2-(benzenesulfonyl)-2-chlorocycloheptan-1-one
SMILESO=C1CCCCCC1(Cl)S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H15ClO3S/c14-13(10-6-2-5-9-12(13)15)18(16,17)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyMRANKPHQGHNLEA-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
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

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2-(bromomethyl)-2-phenylcyclotridecan-1-one
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cis-(1R,2S)-2-(benzenesulfonyl)-1,2-dimethylcyclohexan-1-ol
CID 899860
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CID 174421473
1-(benzenesulfonyl)-N-phenylcyclopentane-1-carboxamide
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CID 135031754

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-2-chlorocycloheptan-1-one?
The IUPAC name of 2-(benzenesulfonyl)-2-chlorocycloheptan-1-one (CID 134890252) is 2-(benzenesulfonyl)-2-chlorocycloheptan-1-one.
What is the SMILES notation for 2-(benzenesulfonyl)-2-chlorocycloheptan-1-one?
The canonical SMILES for 2-(benzenesulfonyl)-2-chlorocycloheptan-1-one is O=C1CCCCCC1(Cl)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-2-chlorocycloheptan-1-one?
The InChIKey is MRANKPHQGHNLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3S/c14-13(10-6-2-5-9-12(13)15)18(16,17)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2.
What are the key properties of 2-(benzenesulfonyl)-2-chlorocycloheptan-1-one?
2-(benzenesulfonyl)-2-chlorocycloheptan-1-one has a molecular weight of 286.78 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-2-chlorocycloheptan-1-one is sourced from PubChem (CID 134890252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).