1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one

C16H17ClO3S — CID 174434700

IUPAC1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one
SMILESCC(C)=O.Cc1ccccc1S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C13H11ClO2S.C3H6O/c1-10-6-2-4-8-12(10)17(15,16)13-9-5-3-7-11(13)14;1-3(2)4/h2-9H,1H3;1-2H3
InChIKeyYKIWJXDWCSOHON-UHFFFAOYSA-N
MW324.83 g/mol
LogP4.08
Rot. Bonds2

About 1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one

1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one (PubChem CID 174434700) has the molecular formula C16H17ClO3S and a molecular weight of 324.83 g/mol. Its IUPAC name is 1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one
PubChem CID174434700
Molecular FormulaC16H17ClO3S
Molecular Weight324.83 g/mol
Exact Mass324.06
IUPAC Name1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one
SMILESCC(C)=O.Cc1ccccc1S(=O)(=O)c1ccccc1Cl
InChIInChI=1S/C13H11ClO2S.C3H6O/c1-10-6-2-4-8-12(10)17(15,16)13-9-5-3-7-11(13)14;1-3(2)4/h2-9H,1H3;1-2H3
InChIKeyYKIWJXDWCSOHON-UHFFFAOYSA-N
XLogP4.08
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.83
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one?
The IUPAC name of 1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one (CID 174434700) is 1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one.
What is the SMILES notation for 1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one?
The canonical SMILES for 1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one is CC(C)=O.Cc1ccccc1S(=O)(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one?
The InChIKey is YKIWJXDWCSOHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO2S.C3H6O/c1-10-6-2-4-8-12(10)17(15,16)13-9-5-3-7-11(13)14;1-3(2)4/h2-9H,1H3;1-2H3.
What are the key properties of 1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one?
1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one has a molecular weight of 324.83 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)sulfonyl-2-methylbenzene;propan-2-one is sourced from PubChem (CID 174434700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).