1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one

C17H17ClO3S — CID 54074654

IUPAC1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
SMILESCc1ccc(S(=O)(=O)C(CC(=O)CCl)c2ccccc2)cc1
InChIInChI=1S/C17H17ClO3S/c1-13-7-9-16(10-8-13)22(20,21)17(11-15(19)12-18)14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3
InChIKeyMIVJXIMISFBALL-UHFFFAOYSA-N
MW336.84 g/mol
LogP3.71
Rot. Bonds6

About 1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one

1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one (PubChem CID 54074654) has the molecular formula C17H17ClO3S and a molecular weight of 336.84 g/mol. Its IUPAC name is 1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one.

Molecular Properties

Compound Name1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
PubChem CID54074654
Molecular FormulaC17H17ClO3S
Molecular Weight336.84 g/mol
Exact Mass336.06
IUPAC Name1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one
SMILESCc1ccc(S(=O)(=O)C(CC(=O)CCl)c2ccccc2)cc1
InChIInChI=1S/C17H17ClO3S/c1-13-7-9-16(10-8-13)22(20,21)17(11-15(19)12-18)14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3
InChIKeyMIVJXIMISFBALL-UHFFFAOYSA-N
XLogP3.71
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.84
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The IUPAC name of 1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one (CID 54074654) is 1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one.
What is the SMILES notation for 1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The canonical SMILES for 1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one is Cc1ccc(S(=O)(=O)C(CC(=O)CCl)c2ccccc2)cc1.
What is the InChIKey of 1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
The InChIKey is MIVJXIMISFBALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO3S/c1-13-7-9-16(10-8-13)22(20,21)17(11-15(19)12-18)14-5-3-2-4-6-14/h2-10,17H,11-12H2,1H3.
What are the key properties of 1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one?
1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one has a molecular weight of 336.84 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(4-methylphenyl)sulfonyl-4-phenylbutan-2-one is sourced from PubChem (CID 54074654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).