3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one

C16H11FO4S — CID 7246243

IUPAC3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1
InChIInChI=1S/C16H11FO4S/c1-10-2-7-14-11(8-10)9-15(16(18)21-14)22(19,20)13-5-3-12(17)4-6-13/h2-9H,1H3
InChIKeyPATMJVJOOHDDGS-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.07
Rot. Bonds2

About 3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one

3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one (PubChem CID 7246243) has the molecular formula C16H11FO4S and a molecular weight of 318.33 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one
PubChem CID7246243
Molecular FormulaC16H11FO4S
Molecular Weight318.33 g/mol
Exact Mass318.04
IUPAC Name3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1
InChIInChI=1S/C16H11FO4S/c1-10-2-7-14-11(8-10)9-15(16(18)21-14)22(19,20)13-5-3-12(17)4-6-13/h2-9H,1H3
InChIKeyPATMJVJOOHDDGS-UHFFFAOYSA-N
XLogP3.07
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.07
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 3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one?
The IUPAC name of 3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one (CID 7246243) is 3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one.
What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one?
The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one is Cc1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)cc3)cc2c1.
What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one?
The InChIKey is PATMJVJOOHDDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FO4S/c1-10-2-7-14-11(8-10)9-15(16(18)21-14)22(19,20)13-5-3-12(17)4-6-13/h2-9H,1H3.
What are the key properties of 3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one?
3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one has a molecular weight of 318.33 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)sulfonyl-6-methylchromen-2-one is sourced from PubChem (CID 7246243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).