3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one

C16H10ClFO5S — CID 2135787

IUPAC3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one
SMILESCOc1cccc2cc(S(=O)(=O)c3ccc(F)c(Cl)c3)c(=O)oc12
InChIInChI=1S/C16H10ClFO5S/c1-22-13-4-2-3-9-7-14(16(19)23-15(9)13)24(20,21)10-5-6-12(18)11(17)8-10/h2-8H,1H3
InChIKeyFVACSUUWMHXQKT-UHFFFAOYSA-N
MW368.77 g/mol
LogP3.43
Rot. Bonds3

About 3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one

3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one (PubChem CID 2135787) has the molecular formula C16H10ClFO5S and a molecular weight of 368.77 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one
PubChem CID2135787
Molecular FormulaC16H10ClFO5S
Molecular Weight368.77 g/mol
Exact Mass367.99
IUPAC Name3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one
SMILESCOc1cccc2cc(S(=O)(=O)c3ccc(F)c(Cl)c3)c(=O)oc12
InChIInChI=1S/C16H10ClFO5S/c1-22-13-4-2-3-9-7-14(16(19)23-15(9)13)24(20,21)10-5-6-12(18)11(17)8-10/h2-8H,1H3
InChIKeyFVACSUUWMHXQKT-UHFFFAOYSA-N
XLogP3.43
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.77
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one (CID 2135787) is 3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one is COc1cccc2cc(S(=O)(=O)c3ccc(F)c(Cl)c3)c(=O)oc12.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one?
The InChIKey is FVACSUUWMHXQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFO5S/c1-22-13-4-2-3-9-7-14(16(19)23-15(9)13)24(20,21)10-5-6-12(18)11(17)8-10/h2-8H,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one?
3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one has a molecular weight of 368.77 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)sulfonyl-8-methoxychromen-2-one is sourced from PubChem (CID 2135787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).