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

C16H10ClFO4S — CID 22425084

IUPAC3-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)c(Cl)c3)cc2c1
InChIInChI=1S/C16H10ClFO4S/c1-9-2-5-14-10(6-9)7-15(16(19)22-14)23(20,21)11-3-4-13(18)12(17)8-11/h2-8H,1H3
InChIKeyZKEQOLDTBLBNQN-UHFFFAOYSA-N
MW352.77 g/mol
LogP3.73
Rot. Bonds2

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

3-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one (PubChem CID 22425084) has the molecular formula C16H10ClFO4S and a molecular weight of 352.77 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one
PubChem CID22425084
Molecular FormulaC16H10ClFO4S
Molecular Weight352.77 g/mol
Exact Mass352.00
IUPAC Name3-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one
SMILESCc1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)c(Cl)c3)cc2c1
InChIInChI=1S/C16H10ClFO4S/c1-9-2-5-14-10(6-9)7-15(16(19)22-14)23(20,21)11-3-4-13(18)12(17)8-11/h2-8H,1H3
InChIKeyZKEQOLDTBLBNQN-UHFFFAOYSA-N
XLogP3.73
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 53.73
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-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one (CID 22425084) is 3-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one is Cc1ccc2oc(=O)c(S(=O)(=O)c3ccc(F)c(Cl)c3)cc2c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one?
The InChIKey is ZKEQOLDTBLBNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFO4S/c1-9-2-5-14-10(6-9)7-15(16(19)22-14)23(20,21)11-3-4-13(18)12(17)8-11/h2-8H,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one?
3-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one has a molecular weight of 352.77 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)sulfonyl-6-methylchromen-2-one is sourced from PubChem (CID 22425084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).