2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one

C16H12F2O3S — CID 166387621

IUPAC2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one
SMILESCS(=O)(=O)c1ccc(-c2cccc3c2CC(F)(F)C3=O)cc1
InChIInChI=1S/C16H12F2O3S/c1-22(20,21)11-7-5-10(6-8-11)12-3-2-4-13-14(12)9-16(17,18)15(13)19/h2-8H,9H2,1H3
InChIKeyIPDQMXNAPFAEOW-UHFFFAOYSA-N
MW322.33 g/mol
LogP3.13
Rot. Bonds2

About 2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one

2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one (PubChem CID 166387621) has the molecular formula C16H12F2O3S and a molecular weight of 322.33 g/mol. Its IUPAC name is 2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one.

Molecular Properties

Compound Name2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one
PubChem CID166387621
Molecular FormulaC16H12F2O3S
Molecular Weight322.33 g/mol
Exact Mass322.05
IUPAC Name2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one
SMILESCS(=O)(=O)c1ccc(-c2cccc3c2CC(F)(F)C3=O)cc1
InChIInChI=1S/C16H12F2O3S/c1-22(20,21)11-7-5-10(6-8-11)12-3-2-4-13-14(12)9-16(17,18)15(13)19/h2-8H,9H2,1H3
InChIKeyIPDQMXNAPFAEOW-UHFFFAOYSA-N
XLogP3.13
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4,4-dimethyl-2-(4-methylsulfonylphenyl)cyclopenten-1-yl]-2-fluorobenzene
CID 67744512
1-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)benzene
CID 23451389
2-chloro-1,3-difluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451001
1,2,3-trifluoro-5-[2-(4-methylsulfonylphenyl)phenyl]benzene
CID 23451159
1-isocyano-2-(4-methylsulfonylphenyl)benzene
CID 165176438
4-(4-methylsulfonylphenyl)-1H-indole
CID 50973001
4-(4-methylsulfonylphenyl)-3H-furan-2-one
CID 69417140
1,2-difluoro-4-(3-methylphenyl)-5-(4-methylsulfonylphenyl)benzene
CID 23451201
ethane;1-methoxy-4-(4-methylsulfonylphenyl)benzene
CID 178021932
cyclohexene;1-methylsulfonyl-4-phenylbenzene
CID 68567759
2-(4-methylsulfonylphenyl)-3H-quinolin-4-one
CID 142639539
4-(4-methylsulfonylphenyl)pyridine
CID 119085244

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one?
The IUPAC name of 2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one (CID 166387621) is 2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one.
What is the SMILES notation for 2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one?
The canonical SMILES for 2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one is CS(=O)(=O)c1ccc(-c2cccc3c2CC(F)(F)C3=O)cc1.
What is the InChIKey of 2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one?
The InChIKey is IPDQMXNAPFAEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F2O3S/c1-22(20,21)11-7-5-10(6-8-11)12-3-2-4-13-14(12)9-16(17,18)15(13)19/h2-8H,9H2,1H3.
What are the key properties of 2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one?
2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one has a molecular weight of 322.33 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4-(4-methylsulfonylphenyl)-3H-inden-1-one is sourced from PubChem (CID 166387621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).