3-fluoro-4-methylsulfinylbenzoic acid

C8H7FO3S — CID 58022679

IUPAC3-fluoro-4-methylsulfinylbenzoic acid
SMILESCS(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C8H7FO3S/c1-13(12)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKeyRUJPQBWSTIZQAD-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.26
Rot. Bonds2

About 3-fluoro-4-methylsulfinylbenzoic acid

3-fluoro-4-methylsulfinylbenzoic acid (PubChem CID 58022679) has the molecular formula C8H7FO3S and a molecular weight of 202.21 g/mol. Its IUPAC name is 3-fluoro-4-methylsulfinylbenzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methylsulfinylbenzoic acid
PubChem CID58022679
Molecular FormulaC8H7FO3S
Molecular Weight202.21 g/mol
Exact Mass202.01
IUPAC Name3-fluoro-4-methylsulfinylbenzoic acid
SMILESCS(=O)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C8H7FO3S/c1-13(12)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)
InChIKeyRUJPQBWSTIZQAD-UHFFFAOYSA-N
XLogP1.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-4-sulfinobenzoic acid
CID 154059584
8-methylsulfinylnaphthalene-2-carboxylic acid
CID 126707128
4-chloro-3-fluorobenzoic acid
CID 2736536
4-fluoro-3-trimethylsilylbenzoic acid
CID 11736002
2-fluoro-1-methylsulfinyl-4-propan-2-ylbenzene
CID 155747994
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
4-methylsulfanyl-3-nitrobenzoic acid;4-methylsulfinyl-3-nitrobenzoic acid
CID 86756413
3-butylsulfinyl-4-fluorobenzoic acid
CID 80558161
1-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-3-(4-hydroxyphenyl)urea
CID 99787019
4-tert-butylsulfanyl-3-fluorobenzoic acid
CID 62701250
3-fluoro-4-methylsulfinylbenzenesulfonyl chloride
CID 116684865
3-fluoro-4-(1,1,2,2,2-pentafluoroethyl)benzoic acid
CID 86661428

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methylsulfinylbenzoic acid?
The IUPAC name of 3-fluoro-4-methylsulfinylbenzoic acid (CID 58022679) is 3-fluoro-4-methylsulfinylbenzoic acid.
What is the SMILES notation for 3-fluoro-4-methylsulfinylbenzoic acid?
The canonical SMILES for 3-fluoro-4-methylsulfinylbenzoic acid is CS(=O)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 3-fluoro-4-methylsulfinylbenzoic acid?
The InChIKey is RUJPQBWSTIZQAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO3S/c1-13(12)7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11).
What are the key properties of 3-fluoro-4-methylsulfinylbenzoic acid?
3-fluoro-4-methylsulfinylbenzoic acid has a molecular weight of 202.21 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methylsulfinylbenzoic acid is sourced from PubChem (CID 58022679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).