2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid

C9H9FO6S — CID 82049845

IUPAC2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid
SMILESCOc1ccc(S(=O)(=O)OCC(=O)O)cc1F
InChIInChI=1S/C9H9FO6S/c1-15-8-3-2-6(4-7(8)10)17(13,14)16-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyGRSVKHFPPUNSOC-UHFFFAOYSA-N
MW264.23 g/mol
LogP0.62
Rot. Bonds5

About 2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid

2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid (PubChem CID 82049845) has the molecular formula C9H9FO6S and a molecular weight of 264.23 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid
PubChem CID82049845
Molecular FormulaC9H9FO6S
Molecular Weight264.23 g/mol
Exact Mass264.01
IUPAC Name2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid
SMILESCOc1ccc(S(=O)(=O)OCC(=O)O)cc1F
InChIInChI=1S/C9H9FO6S/c1-15-8-3-2-6(4-7(8)10)17(13,14)16-5-9(11)12/h2-4H,5H2,1H3,(H,11,12)
InChIKeyGRSVKHFPPUNSOC-UHFFFAOYSA-N
XLogP0.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-methoxybenzenesulfonic acid;hydrochloride
CID 174836017
2-[(3R)-1-(3-fluoro-4-methoxyphenyl)sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 166263448
2-[tert-butyl-(3-fluoro-4-methoxyphenyl)sulfonylamino]acetic acid
CID 79262278
2-[(3-fluoro-4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]acetic acid
CID 62032432
2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100541360
2-[(3S,4R)-4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]oxan-3-yl]oxyacetic acid
CID 91761890
2-(2-fluoro-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100543852
2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]butanoic acid
CID 43415053
2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100542408
2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methoxy-5-methylanilino)acetic acid
CID 100544131
4-(2-chloroethylsulfonyl)-2-fluoro-1-methoxybenzene
CID 82049547
(2R)-2-[(3-fluoro-4-methoxyphenyl)sulfonylamino]-4-hydroxybutanoic acid
CID 104933823

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid (CID 82049845) is 2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid is COc1ccc(S(=O)(=O)OCC(=O)O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid?
The InChIKey is GRSVKHFPPUNSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9FO6S/c1-15-8-3-2-6(4-7(8)10)17(13,14)16-5-9(11)12/h2-4H,5H2,1H3,(H,11,12).
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid?
2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid has a molecular weight of 264.23 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)sulfonyloxyacetic acid is sourced from PubChem (CID 82049845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).