1H-imidazole;2-sulfooxybenzoic acid

C10H10N2O6S — CID 174709210

IUPAC1H-imidazole;2-sulfooxybenzoic acid
SMILESO=C(O)c1ccccc1OS(=O)(=O)O.c1c[nH]cn1
InChIInChI=1S/C7H6O6S.C3H4N2/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;1-2-5-3-4-1/h1-4H,(H,8,9)(H,10,11,12);1-3H,(H,4,5)
InChIKeyIVBSKJDECPGICX-UHFFFAOYSA-N
MW286.26 g/mol
LogP0.98
Rot. Bonds3

About 1H-imidazole;2-sulfooxybenzoic acid

1H-imidazole;2-sulfooxybenzoic acid (PubChem CID 174709210) has the molecular formula C10H10N2O6S and a molecular weight of 286.26 g/mol. Its IUPAC name is 1H-imidazole;2-sulfooxybenzoic acid.

Molecular Properties

Compound Name1H-imidazole;2-sulfooxybenzoic acid
PubChem CID174709210
Molecular FormulaC10H10N2O6S
Molecular Weight286.26 g/mol
Exact Mass286.03
IUPAC Name1H-imidazole;2-sulfooxybenzoic acid
SMILESO=C(O)c1ccccc1OS(=O)(=O)O.c1c[nH]cn1
InChIInChI=1S/C7H6O6S.C3H4N2/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;1-2-5-3-4-1/h1-4H,(H,8,9)(H,10,11,12);1-3H,(H,4,5)
InChIKeyIVBSKJDECPGICX-UHFFFAOYSA-N
XLogP0.98
TPSA129.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-sulfooxybenzoic acid;sulfuric acid
CID 68615389
formic acid;2-sulfooxybenzoic acid
CID 175322032
bis(1H-imidazole);naphthalene-1,4,5,8-tetracarboxylic acid
CID 157436246
2-fluorosulfonyloxybenzoic acid
CID 130224552
1H-imidazole;naphthalene-1,2-dicarboxylic acid
CID 69093080
2-[bis(2-hydroxyethoxy)amino]oxyethanol;2-sulfooxybenzoic acid
CID 175437149
tert-butyl-[2-[tert-butyl(dimethyl)silyl]oxyphenoxy]-dimethylsilane;1H-imidazole;propanoic acid
CID 175561795
cesium;hydrogen sulfate;1H-imidazole
CID 86689419
ethanesulfonic acid;4-methylbenzenesulfonic acid;2-sulfooxybenzoic acid
CID 87433563
1H-imidazole;naphthalene
CID 66658955
(2-sulfooxyphenyl) hydrogen carbonate
CID 70118698
2-ethenylsulfonyloxybenzoic acid
CID 90205575

Frequently Asked Questions

What is the IUPAC name of 1H-imidazole;2-sulfooxybenzoic acid?
The IUPAC name of 1H-imidazole;2-sulfooxybenzoic acid (CID 174709210) is 1H-imidazole;2-sulfooxybenzoic acid.
What is the SMILES notation for 1H-imidazole;2-sulfooxybenzoic acid?
The canonical SMILES for 1H-imidazole;2-sulfooxybenzoic acid is O=C(O)c1ccccc1OS(=O)(=O)O.c1c[nH]cn1.
What is the InChIKey of 1H-imidazole;2-sulfooxybenzoic acid?
The InChIKey is IVBSKJDECPGICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O6S.C3H4N2/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12;1-2-5-3-4-1/h1-4H,(H,8,9)(H,10,11,12);1-3H,(H,4,5).
What are the key properties of 1H-imidazole;2-sulfooxybenzoic acid?
1H-imidazole;2-sulfooxybenzoic acid has a molecular weight of 286.26 g/mol, XLogP of 0.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazole;2-sulfooxybenzoic acid is sourced from PubChem (CID 174709210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).