3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one

C16H15ClO4S — CID 5102246

IUPAC3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO4S/c1-21-14-6-2-12(3-7-14)16(18)10-11-22(19,20)15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3
InChIKeyIXKIKQVOKDCDAN-UHFFFAOYSA-N
MW338.81 g/mol
LogP3.40
Rot. Bonds6

About 3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one

3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one (PubChem CID 5102246) has the molecular formula C16H15ClO4S and a molecular weight of 338.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one
PubChem CID5102246
Molecular FormulaC16H15ClO4S
Molecular Weight338.81 g/mol
Exact Mass338.04
IUPAC Name3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H15ClO4S/c1-21-14-6-2-12(3-7-14)16(18)10-11-22(19,20)15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3
InChIKeyIXKIKQVOKDCDAN-UHFFFAOYSA-N
XLogP3.40
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.81
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one (CID 5102246) is 3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one is COc1ccc(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one?
The InChIKey is IXKIKQVOKDCDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO4S/c1-21-14-6-2-12(3-7-14)16(18)10-11-22(19,20)15-8-4-13(17)5-9-15/h2-9H,10-11H2,1H3.
What are the key properties of 3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one?
3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one has a molecular weight of 338.81 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-1-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 5102246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).