5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid

C15H12F2O3S — CID 105407425

IUPAC5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)Cc2cc(F)cc(F)c2)cc1C(=O)O
InChIInChI=1S/C15H12F2O3S/c1-9-2-3-13(7-14(9)15(18)19)21(20)8-10-4-11(16)6-12(17)5-10/h2-7H,8H2,1H3,(H,18,19)
InChIKeyUZJKGFFQTKLLRK-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.28
Rot. Bonds4

About 5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid

5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid (PubChem CID 105407425) has the molecular formula C15H12F2O3S and a molecular weight of 310.32 g/mol. Its IUPAC name is 5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid
PubChem CID105407425
Molecular FormulaC15H12F2O3S
Molecular Weight310.32 g/mol
Exact Mass310.05
IUPAC Name5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid
SMILESCc1ccc(S(=O)Cc2cc(F)cc(F)c2)cc1C(=O)O
InChIInChI=1S/C15H12F2O3S/c1-9-2-3-13(7-14(9)15(18)19)21(20)8-10-4-11(16)6-12(17)5-10/h2-7H,8H2,1H3,(H,18,19)
InChIKeyUZJKGFFQTKLLRK-UHFFFAOYSA-N
XLogP3.28
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid
CID 103049333
3-[(3,4-dimethylphenyl)sulfinylmethyl]benzoic acid
CID 60710388
1-(5-bromo-2-methylphenyl)-2-(3,5-difluorophenyl)ethanone
CID 105412124
2-[2-[(3,4-dimethylphenyl)sulfinylmethyl]phenyl]acetic acid
CID 115463227
4-[(3-bromophenyl)sulfinylmethyl]-2-fluorobenzoic acid
CID 106700646
1-(3,4-dimethylphenyl)sulfinylpropan-2-one
CID 64636691
2-fluoro-5-[2-oxo-2-(propylamino)ethyl]sulfinylbenzoic acid
CID 113371906
2-chloro-5-[(4-methyl-1,3-thiazol-2-yl)methylsulfinyl]benzoic acid
CID 113371867
4-bromo-2-[(3,5-dimethylphenyl)methylsulfinyl]benzoic acid
CID 115382442
3-[(3,5-difluorophenyl)methylamino]-2-methylbenzoic acid
CID 106528386
5-[[4-[(3,5-difluorophenyl)methoxy]phenyl]sulfamoyl]-2-methylbenzoic acid
CID 58937182
[4-[(3,4-dimethylphenyl)sulfinylmethyl]-3-fluorophenyl]methanamine
CID 81328710

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid?
The IUPAC name of 5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid (CID 105407425) is 5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid?
The canonical SMILES for 5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid is Cc1ccc(S(=O)Cc2cc(F)cc(F)c2)cc1C(=O)O.
What is the InChIKey of 5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid?
The InChIKey is UZJKGFFQTKLLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2O3S/c1-9-2-3-13(7-14(9)15(18)19)21(20)8-10-4-11(16)6-12(17)5-10/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of 5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid?
5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid has a molecular weight of 310.32 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-difluorophenyl)methylsulfinyl]-2-methylbenzoic acid is sourced from PubChem (CID 105407425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).