2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid

C10H11FO5S — CID 117409770

IUPAC2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid
SMILESCOc1cc(S(C)(=O)=O)c(F)cc1CC(=O)O
InChIInChI=1S/C10H11FO5S/c1-16-8-5-9(17(2,14)15)7(11)3-6(8)4-10(12)13/h3,5H,4H2,1-2H3,(H,12,13)
InChIKeyWKXXBRMGGYLVCF-UHFFFAOYSA-N
MW262.26 g/mol
LogP0.86
Rot. Bonds4

About 2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid

2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid (PubChem CID 117409770) has the molecular formula C10H11FO5S and a molecular weight of 262.26 g/mol. Its IUPAC name is 2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid.

Molecular Properties

Compound Name2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid
PubChem CID117409770
Molecular FormulaC10H11FO5S
Molecular Weight262.26 g/mol
Exact Mass262.03
IUPAC Name2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid
SMILESCOc1cc(S(C)(=O)=O)c(F)cc1CC(=O)O
InChIInChI=1S/C10H11FO5S/c1-16-8-5-9(17(2,14)15)7(11)3-6(8)4-10(12)13/h3,5H,4H2,1-2H3,(H,12,13)
InChIKeyWKXXBRMGGYLVCF-UHFFFAOYSA-N
XLogP0.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

O-[2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117412246
2-(5-fluoro-2-methoxy-4-methylphenyl)acetic acid
CID 84668061
2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)-2-methylpropan-1-ol
CID 117442386
2-(4,5-dihydroxy-2-methoxyphenyl)acetic acid
CID 141381031
4-fluoro-2-(2-hydroxyethyl)-5-methylsulfonylphenol
CID 117340042
1-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)ethanamine
CID 117370203
2-[2-fluoro-4-methoxy-5-(methoxymethyl)phenyl]acetic acid
CID 117328325
2-(4,5-dimethyl-2-methylsulfonylphenyl)acetic acid
CID 117357836
2-[2,5-dimethoxy-4-(methoxymethyl)phenyl]acetic acid
CID 117353062
2-(4,5-diamino-2-methoxyphenyl)acetic acid
CID 171010739
3-(5-fluoro-2-methoxy-3-methylsulfonylphenyl)-2,2-dimethylpropanoic acid
CID 117489578
N-[(2,5-difluoro-4-methylsulfonylphenyl)methyl]hydroxylamine
CID 117346067

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid?
The IUPAC name of 2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid (CID 117409770) is 2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid.
What is the SMILES notation for 2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid?
The canonical SMILES for 2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid is COc1cc(S(C)(=O)=O)c(F)cc1CC(=O)O.
What is the InChIKey of 2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid?
The InChIKey is WKXXBRMGGYLVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FO5S/c1-16-8-5-9(17(2,14)15)7(11)3-6(8)4-10(12)13/h3,5H,4H2,1-2H3,(H,12,13).
What are the key properties of 2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid?
2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid has a molecular weight of 262.26 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methoxy-4-methylsulfonylphenyl)acetic acid is sourced from PubChem (CID 117409770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).