2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one

C14H17ClO3S — CID 2778997

IUPAC2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one
SMILESO=C1CCCCC1CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO3S/c15-12-5-7-13(8-6-12)19(17,18)10-9-11-3-1-2-4-14(11)16/h5-8,11H,1-4,9-10H2
InChIKeyOIOAWAGTALHADQ-UHFFFAOYSA-N
MW300.81 g/mol
LogP3.26
Rot. Bonds4

About 2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one

2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one (PubChem CID 2778997) has the molecular formula C14H17ClO3S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one
PubChem CID2778997
Molecular FormulaC14H17ClO3S
Molecular Weight300.81 g/mol
Exact Mass300.06
IUPAC Name2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one
SMILESO=C1CCCCC1CCS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClO3S/c15-12-5-7-13(8-6-12)19(17,18)10-9-11-3-1-2-4-14(11)16/h5-8,11H,1-4,9-10H2
InChIKeyOIOAWAGTALHADQ-UHFFFAOYSA-N
XLogP3.26
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one?
The IUPAC name of 2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one (CID 2778997) is 2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one is O=C1CCCCC1CCS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one?
The InChIKey is OIOAWAGTALHADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClO3S/c15-12-5-7-13(8-6-12)19(17,18)10-9-11-3-1-2-4-14(11)16/h5-8,11H,1-4,9-10H2.
What are the key properties of 2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one?
2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one has a molecular weight of 300.81 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)sulfonylethyl]cyclohexan-1-one is sourced from PubChem (CID 2778997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).