6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one

C16H10ClFO4S — CID 7246267

IUPAC6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one
SMILESCc1cc(S(=O)(=O)c2cc3cc(Cl)ccc3oc2=O)ccc1F
InChIInChI=1S/C16H10ClFO4S/c1-9-6-12(3-4-13(9)18)23(20,21)15-8-10-7-11(17)2-5-14(10)22-16(15)19/h2-8H,1H3
InChIKeyRCEMSNYTENFYFM-UHFFFAOYSA-N
MW352.77 g/mol
LogP3.73
Rot. Bonds2

About 6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one

6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one (PubChem CID 7246267) has the molecular formula C16H10ClFO4S and a molecular weight of 352.77 g/mol. Its IUPAC name is 6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one.

Molecular Properties

Compound Name6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one
PubChem CID7246267
Molecular FormulaC16H10ClFO4S
Molecular Weight352.77 g/mol
Exact Mass352.00
IUPAC Name6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one
SMILESCc1cc(S(=O)(=O)c2cc3cc(Cl)ccc3oc2=O)ccc1F
InChIInChI=1S/C16H10ClFO4S/c1-9-6-12(3-4-13(9)18)23(20,21)15-8-10-7-11(17)2-5-14(10)22-16(15)19/h2-8H,1H3
InChIKeyRCEMSNYTENFYFM-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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Related Compounds

(4-Chloro-2-((2-fluoro-5-(propylsulfonyl)phenyl)ethynyl)phenoxy)acetic acid
CID 56589600
3-[(4-methylphenyl)sulfonyl]-2H-chromen-2-one
CID 356316
3-(4-Chloro-2-methyl-phenoxy)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 10201258
3-(4-Chloro-2-fluoro-phenoxy)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 11292742
2-[4-Chloro-2-[2-(2-fluoro-5-propan-2-ylsulfonylphenyl)ethynyl]phenoxy]acetic acid
CID 46865974
(4-Chloro-2-{[2-fluoro-5-(methylsulfonyl)phenyl]ethynyl}phenoxy)acetic acid
CID 56594648
2-(4-Chloro-2-{[2-fluoro-5-(propylsulfonyl)phenyl]ethynyl}phenoxy)-2-methylpropanoic acid
CID 56595570
6,8-Difluoro-3-(4-fluorophenyl)sulfonylchromen-2-one
CID 16008701
3-(4-fluorobenzenesulfonyl)-6-methyl-2H-chromen-2-one
CID 7246243
3-(4-fluorobenzenesulfonyl)-2H-chromen-2-one
CID 2135467
4-(4-Chlorophenyl)sulfanylchromen-2-one
CID 2825279
6-chloro-3-(3-fluorobenzenesulfonyl)-2H-chromen-2-one
CID 22425057

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one?
The IUPAC name of 6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one (CID 7246267) is 6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one.
What is the SMILES notation for 6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one?
The canonical SMILES for 6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one is Cc1cc(S(=O)(=O)c2cc3cc(Cl)ccc3oc2=O)ccc1F.
What is the InChIKey of 6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one?
The InChIKey is RCEMSNYTENFYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFO4S/c1-9-6-12(3-4-13(9)18)23(20,21)15-8-10-7-11(17)2-5-14(10)22-16(15)19/h2-8H,1H3.
What are the key properties of 6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one?
6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-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 6-chloro-3-(4-fluoro-3-methylphenyl)sulfonylchromen-2-one is sourced from PubChem (CID 7246267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).