2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid

C14H12O8S — CID 169434263

IUPAC2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid
SMILESO=C(O)c1cc(OS(=O)(=O)O)c(OCc2ccccc2)cc1O
InChIInChI=1S/C14H12O8S/c15-11-7-12(21-8-9-4-2-1-3-5-9)13(22-23(18,19)20)6-10(11)14(16)17/h1-7,15H,8H2,(H,16,17)(H,18,19,20)
InChIKeyFGXSIDBNMNOHRX-UHFFFAOYSA-N
MW340.31 g/mol
LogP1.85
Rot. Bonds6

About 2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid

2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid (PubChem CID 169434263) has the molecular formula C14H12O8S and a molecular weight of 340.31 g/mol. Its IUPAC name is 2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid
PubChem CID169434263
Molecular FormulaC14H12O8S
Molecular Weight340.31 g/mol
Exact Mass340.03
IUPAC Name2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid
SMILESO=C(O)c1cc(OS(=O)(=O)O)c(OCc2ccccc2)cc1O
InChIInChI=1S/C14H12O8S/c15-11-7-12(21-8-9-4-2-1-3-5-9)13(22-23(18,19)20)6-10(11)14(16)17/h1-7,15H,8H2,(H,16,17)(H,18,19,20)
InChIKeyFGXSIDBNMNOHRX-UHFFFAOYSA-N
XLogP1.85
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-4-methoxy-5-phenylmethoxyphenyl)ethanone
CID 14235165
3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
2-[[3-[(2-carboxyphenoxy)methyl]phenyl]methoxy]benzoic acid
CID 71356398
3-hydroxy-2-methyl-4,5-bis(phenylmethoxy)benzoic acid
CID 175815077
2-acetyl-4-methoxy-5-phenylmethoxybenzoic acid
CID 91863757
2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
2,5-bis(phenylmethoxy)benzene-1,4-dicarbohydrazide
CID 155221310
4-cyclopropyl-2-phenylmethoxybenzoic acid
CID 162369981
5-bromo-3-phenylmethoxybenzene-1,2-diol
CID 86049780
2-phenyl-3-phenylmethoxybenzoic acid
CID 174811177

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid?
The IUPAC name of 2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid (CID 169434263) is 2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid.
What is the SMILES notation for 2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid?
The canonical SMILES for 2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid is O=C(O)c1cc(OS(=O)(=O)O)c(OCc2ccccc2)cc1O.
What is the InChIKey of 2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid?
The InChIKey is FGXSIDBNMNOHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O8S/c15-11-7-12(21-8-9-4-2-1-3-5-9)13(22-23(18,19)20)6-10(11)14(16)17/h1-7,15H,8H2,(H,16,17)(H,18,19,20).
What are the key properties of 2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid?
2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid has a molecular weight of 340.31 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-phenylmethoxy-5-sulfooxybenzoic acid is sourced from PubChem (CID 169434263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).