3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one

C17H13FO5S — CID 7246265

IUPAC3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one
SMILESCOc1cccc2cc(S(=O)(=O)c3ccc(F)c(C)c3)c(=O)oc12
InChIInChI=1S/C17H13FO5S/c1-10-8-12(6-7-13(10)18)24(20,21)15-9-11-4-3-5-14(22-2)16(11)23-17(15)19/h3-9H,1-2H3
InChIKeyCXWVEBKQWGLEHG-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.08
Rot. Bonds3

About 3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one

3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one (PubChem CID 7246265) has the molecular formula C17H13FO5S and a molecular weight of 348.35 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one
PubChem CID7246265
Molecular FormulaC17H13FO5S
Molecular Weight348.35 g/mol
Exact Mass348.05
IUPAC Name3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one
SMILESCOc1cccc2cc(S(=O)(=O)c3ccc(F)c(C)c3)c(=O)oc12
InChIInChI=1S/C17H13FO5S/c1-10-8-12(6-7-13(10)18)24(20,21)15-9-11-4-3-5-14(22-2)16(11)23-17(15)19/h3-9H,1-2H3
InChIKeyCXWVEBKQWGLEHG-UHFFFAOYSA-N
XLogP3.08
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one (CID 7246265) is 3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one is COc1cccc2cc(S(=O)(=O)c3ccc(F)c(C)c3)c(=O)oc12.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one?
The InChIKey is CXWVEBKQWGLEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO5S/c1-10-8-12(6-7-13(10)18)24(20,21)15-9-11-4-3-5-14(22-2)16(11)23-17(15)19/h3-9H,1-2H3.
What are the key properties of 3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one?
3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one has a molecular weight of 348.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)sulfonyl-8-methoxychromen-2-one is sourced from PubChem (CID 7246265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).