4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one

C16H11ClO4S — CID 70690428

IUPAC4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one
SMILESO=c1cc(CS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2o1
InChIInChI=1S/C16H11ClO4S/c17-12-5-7-13(8-6-12)22(19,20)10-11-9-16(18)21-15-4-2-1-3-14(11)15/h1-9H,10H2
InChIKeyORAPERWPAAMBNF-UHFFFAOYSA-N
MW334.78 g/mol
LogP3.42
Rot. Bonds3

About 4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one

4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one (PubChem CID 70690428) has the molecular formula C16H11ClO4S and a molecular weight of 334.78 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one.

Molecular Properties

Compound Name4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one
PubChem CID70690428
Molecular FormulaC16H11ClO4S
Molecular Weight334.78 g/mol
Exact Mass334.01
IUPAC Name4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one
SMILESO=c1cc(CS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2o1
InChIInChI=1S/C16H11ClO4S/c17-12-5-7-13(8-6-12)22(19,20)10-11-9-16(18)21-15-4-2-1-3-14(11)15/h1-9H,10H2
InChIKeyORAPERWPAAMBNF-UHFFFAOYSA-N
XLogP3.42
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one?
The IUPAC name of 4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one (CID 70690428) is 4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one.
What is the SMILES notation for 4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one?
The canonical SMILES for 4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one is O=c1cc(CS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2o1.
What is the InChIKey of 4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one?
The InChIKey is ORAPERWPAAMBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO4S/c17-12-5-7-13(8-6-12)22(19,20)10-11-9-16(18)21-15-4-2-1-3-14(11)15/h1-9H,10H2.
What are the key properties of 4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one?
4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one has a molecular weight of 334.78 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)sulfonylmethyl]chromen-2-one is sourced from PubChem (CID 70690428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).