4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one

C18H19ClO3S — CID 15647881

IUPAC4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one
SMILESCc1ccc(S(=O)(=O)C(C)(Cl)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H19ClO3S/c1-14-8-11-16(12-9-14)23(21,22)18(2,19)17(20)13-10-15-6-4-3-5-7-15/h3-9,11-12H,10,13H2,1-2H3
InChIKeyWMVURFZWGMJANR-UHFFFAOYSA-N
MW350.87 g/mol
LogP3.93
Rot. Bonds6

About 4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one

4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one (PubChem CID 15647881) has the molecular formula C18H19ClO3S and a molecular weight of 350.87 g/mol. Its IUPAC name is 4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one.

Molecular Properties

Compound Name4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one
PubChem CID15647881
Molecular FormulaC18H19ClO3S
Molecular Weight350.87 g/mol
Exact Mass350.07
IUPAC Name4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one
SMILESCc1ccc(S(=O)(=O)C(C)(Cl)C(=O)CCc2ccccc2)cc1
InChIInChI=1S/C18H19ClO3S/c1-14-8-11-16(12-9-14)23(21,22)18(2,19)17(20)13-10-15-6-4-3-5-7-15/h3-9,11-12H,10,13H2,1-2H3
InChIKeyWMVURFZWGMJANR-UHFFFAOYSA-N
XLogP3.93
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.87
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one?
The IUPAC name of 4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one (CID 15647881) is 4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one.
What is the SMILES notation for 4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one?
The canonical SMILES for 4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one is Cc1ccc(S(=O)(=O)C(C)(Cl)C(=O)CCc2ccccc2)cc1.
What is the InChIKey of 4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one?
The InChIKey is WMVURFZWGMJANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO3S/c1-14-8-11-16(12-9-14)23(21,22)18(2,19)17(20)13-10-15-6-4-3-5-7-15/h3-9,11-12H,10,13H2,1-2H3.
What are the key properties of 4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one?
4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one has a molecular weight of 350.87 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-(4-methylphenyl)sulfonyl-1-phenylpentan-3-one is sourced from PubChem (CID 15647881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).