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

C17H13FO4S — CID 139096031

IUPAC6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one
SMILESCc1ccc(S(=O)(=O)c2c(C)oc3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C17H13FO4S/c1-10-3-6-13(7-4-10)23(20,21)17-11(2)22-15-8-5-12(18)9-14(15)16(17)19/h3-9H,1-2H3
InChIKeyFQWRMCCEDALGFW-UHFFFAOYSA-N
MW332.35 g/mol
LogP3.38
Rot. Bonds2

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

6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one (PubChem CID 139096031) has the molecular formula C17H13FO4S and a molecular weight of 332.35 g/mol. Its IUPAC name is 6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one.

Molecular Properties

Compound Name6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one
PubChem CID139096031
Molecular FormulaC17H13FO4S
Molecular Weight332.35 g/mol
Exact Mass332.05
IUPAC Name6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one
SMILESCc1ccc(S(=O)(=O)c2c(C)oc3ccc(F)cc3c2=O)cc1
InChIInChI=1S/C17H13FO4S/c1-10-3-6-13(7-4-10)23(20,21)17-11(2)22-15-8-5-12(18)9-14(15)16(17)19/h3-9H,1-2H3
InChIKeyFQWRMCCEDALGFW-UHFFFAOYSA-N
XLogP3.38
TPSA64.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one?
The IUPAC name of 6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one (CID 139096031) is 6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one.
What is the SMILES notation for 6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one?
The canonical SMILES for 6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one is Cc1ccc(S(=O)(=O)c2c(C)oc3ccc(F)cc3c2=O)cc1.
What is the InChIKey of 6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one?
The InChIKey is FQWRMCCEDALGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO4S/c1-10-3-6-13(7-4-10)23(20,21)17-11(2)22-15-8-5-12(18)9-14(15)16(17)19/h3-9H,1-2H3.
What are the key properties of 6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one?
6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one has a molecular weight of 332.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-methyl-3-(4-methylphenyl)sulfonylchromen-4-one is sourced from PubChem (CID 139096031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).