3-(Sulfooxy)benzenepropanoic acid
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3-(Sulfooxy)benzenepropanoic acid
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CAS No:
86321-32-6
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Formula:
C9H10O6S
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Chemical Name:
3-(Sulfooxy)benzenepropanoic acid
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Synonyms:
Benzenepropanoic acid,3-(sulfooxy)-;3-(Sulfooxy)benzenepropanoic acid
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CAS No:
Description
3-(3-sulfooxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 3-sulfooxyphenyl substituent at C-3. It has a role as a metabolite. It is an aryl sulfate and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a 3-(3-sulfooxyphenyl)propanoic acid anion and a 3-(3-sulfooxyphenyl)propanoate(2-).
Computed Properties
Molecular Weight:246.24
XLogP3:0.7
Hydrogen Bond Donor Count:2
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:5
Exact Mass:246.01980921
Monoisotopic Mass:246.01980921
Topological Polar Surface Area:109
Heavy Atom Count:16
Complexity:330
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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