3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one

C21H13FO4S — CID 132542986

IUPAC3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one
SMILESO=c1oc2cc(F)ccc2c(-c2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H13FO4S/c22-15-11-12-17-18(13-15)26-21(23)20(19(17)14-7-3-1-4-8-14)27(24,25)16-9-5-2-6-10-16/h1-13H
InChIKeyNPCWZYNKUPRXFQ-UHFFFAOYSA-N
MW380.40 g/mol
LogP4.43
Rot. Bonds3

About 3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one

3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one (PubChem CID 132542986) has the molecular formula C21H13FO4S and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one
PubChem CID132542986
Molecular FormulaC21H13FO4S
Molecular Weight380.40 g/mol
Exact Mass380.05
IUPAC Name3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one
SMILESO=c1oc2cc(F)ccc2c(-c2ccccc2)c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H13FO4S/c22-15-11-12-17-18(13-15)26-21(23)20(19(17)14-7-3-1-4-8-14)27(24,25)16-9-5-2-6-10-16/h1-13H
InChIKeyNPCWZYNKUPRXFQ-UHFFFAOYSA-N
XLogP4.43
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 54.43
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

3-[(4-methylphenyl)sulfonyl]-2H-chromen-2-one
CID 356316
6-(3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenylthio)-4-(4-fluorophenyl)-2H-chromen-2-one
CID 44410542
7-(3-fluoro-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenylthio)-4-phenyl-2H-chromen-2-one
CID 44410718
3-(4-Fluoro-2-methyl-phenoxy)-2-(4-methanesulfonyl-phenyl)-6-methyl-pyran-4-one
CID 10110822
2-[4-[[3-(2-Fluorophenyl)phenyl]methoxy]phenyl]sulfonylacetic acid
CID 145965138
3-[2-(Benzenesulfonyl)acetyl]chromen-2-one
CID 688785
3-[2-(4-Methylphenyl)sulfonylacetyl]chromen-2-one
CID 688786
[4-[(Z)-1-(4-methylsulfonylphenyl)-1-phenylbut-1-en-2-yl]phenyl] acetate
CID 11362161
6,8-Difluoro-3-(4-fluorophenyl)sulfonylchromen-2-one
CID 16008701
8-Ethoxy-3-(2-fluorophenyl)sulfonylchromen-2-one
CID 7246255
3-(2-Fluorophenyl)sulfonyl-7-methoxychromen-2-one
CID 7246256
3-(4-Fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one
CID 7246265

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one?
The IUPAC name of 3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one (CID 132542986) is 3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one is O=c1oc2cc(F)ccc2c(-c2ccccc2)c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one?
The InChIKey is NPCWZYNKUPRXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FO4S/c22-15-11-12-17-18(13-15)26-21(23)20(19(17)14-7-3-1-4-8-14)27(24,25)16-9-5-2-6-10-16/h1-13H.
What are the key properties of 3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one?
3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one has a molecular weight of 380.40 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-fluoro-4-phenylchromen-2-one is sourced from PubChem (CID 132542986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).