3-fluoro-6-methylsulfanylphthalic acid

C9H7FO4S — CID 91881828

IUPAC3-fluoro-6-methylsulfanylphthalic acid
SMILESCSc1ccc(F)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C9H7FO4S/c1-15-5-3-2-4(10)6(8(11)12)7(5)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyYIZAYNCNIZLZQV-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.94
Rot. Bonds3

About 3-fluoro-6-methylsulfanylphthalic acid

3-fluoro-6-methylsulfanylphthalic acid (PubChem CID 91881828) has the molecular formula C9H7FO4S and a molecular weight of 230.22 g/mol. Its IUPAC name is 3-fluoro-6-methylsulfanylphthalic acid.

Molecular Properties

Compound Name3-fluoro-6-methylsulfanylphthalic acid
PubChem CID91881828
Molecular FormulaC9H7FO4S
Molecular Weight230.22 g/mol
Exact Mass230.00
IUPAC Name3-fluoro-6-methylsulfanylphthalic acid
SMILESCSc1ccc(F)c(C(=O)O)c1C(=O)O
InChIInChI=1S/C9H7FO4S/c1-15-5-3-2-4(10)6(8(11)12)7(5)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14)
InChIKeyYIZAYNCNIZLZQV-UHFFFAOYSA-N
XLogP1.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-6-fluoro-3-methylsulfanylbenzoic acid
CID 91881827
2,3-diamino-6-methylsulfanylbenzoic acid
CID 133059678
2-fluoro-4-methylsulfanylpyridine-3-carboxylic acid
CID 74891355
3-bromo-6-fluorophthalic acid
CID 164890532
3-amino-6-fluorophthalic acid
CID 142417413
2-(2,6-difluoro-3-methylsulfanylphenyl)propanoic acid
CID 117336107
2,6-difluoro-3-propan-2-ylbenzoic acid
CID 20820281
2-amino-3-fluoro-6-(2-methylsulfanylphenoxy)benzoic acid
CID 83215087
2-(2,6-difluoro-3-methylsulfanylphenyl)acetic acid
CID 117310716
4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid
CID 160791326
2-(2-cyano-3-methylsulfanylphenoxy)-6-fluorobenzoic acid
CID 107016315
2-chloro-6-fluoro-3-methylbenzoic acid
CID 2773668

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-6-methylsulfanylphthalic acid?
The IUPAC name of 3-fluoro-6-methylsulfanylphthalic acid (CID 91881828) is 3-fluoro-6-methylsulfanylphthalic acid.
What is the SMILES notation for 3-fluoro-6-methylsulfanylphthalic acid?
The canonical SMILES for 3-fluoro-6-methylsulfanylphthalic acid is CSc1ccc(F)c(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-fluoro-6-methylsulfanylphthalic acid?
The InChIKey is YIZAYNCNIZLZQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO4S/c1-15-5-3-2-4(10)6(8(11)12)7(5)9(13)14/h2-3H,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-fluoro-6-methylsulfanylphthalic acid?
3-fluoro-6-methylsulfanylphthalic acid has a molecular weight of 230.22 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-6-methylsulfanylphthalic acid is sourced from PubChem (CID 91881828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).