4-hydroxy-3-isocyanatobenzenesulfonic acid

C7H5NO5S — CID 169355860

IUPAC4-hydroxy-3-isocyanatobenzenesulfonic acid
SMILESO=C=Nc1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C7H5NO5S/c9-4-8-6-3-5(14(11,12)13)1-2-7(6)10/h1-3,10H,(H,11,12,13)
InChIKeyJOSNXUAHZMYHKS-UHFFFAOYSA-N
MW215.19 g/mol
LogP0.61
Rot. Bonds2

About 4-hydroxy-3-isocyanatobenzenesulfonic acid

4-hydroxy-3-isocyanatobenzenesulfonic acid (PubChem CID 169355860) has the molecular formula C7H5NO5S and a molecular weight of 215.19 g/mol. Its IUPAC name is 4-hydroxy-3-isocyanatobenzenesulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-isocyanatobenzenesulfonic acid
PubChem CID169355860
Molecular FormulaC7H5NO5S
Molecular Weight215.19 g/mol
Exact Mass214.99
IUPAC Name4-hydroxy-3-isocyanatobenzenesulfonic acid
SMILESO=C=Nc1cc(S(=O)(=O)O)ccc1O
InChIInChI=1S/C7H5NO5S/c9-4-8-6-3-5(14(11,12)13)1-2-7(6)10/h1-3,10H,(H,11,12,13)
InChIKeyJOSNXUAHZMYHKS-UHFFFAOYSA-N
XLogP0.61
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.19
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[(2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 135672570
2-isocyanato-4-methylphenol
CID 83382946
chromium;bis(3-[(2,4-dihydroxyphenyl)diazenyl]-4-hydroxybenzenesulfonic acid);hydron
CID 163360142
CID 170843215
CID 170843215
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
4-hydroxy-3-[[2-(trifluoromethyl)phenyl]diazenyl]benzenesulfonic acid
CID 136865561
3-[(2-amino-5-sulfophenyl)diazenyl]-4-hydroxybenzoic acid
CID 137181497
2-hydroxy-4-isocyanatobenzenesulfonic acid
CID 169354212
CID 87885081
CID 87885081
4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
4-[(5-fluoro-2-hydroxyphenyl)diazenyl]benzenesulfonic acid
CID 136728610
3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid
CID 89107671

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-isocyanatobenzenesulfonic acid?
The IUPAC name of 4-hydroxy-3-isocyanatobenzenesulfonic acid (CID 169355860) is 4-hydroxy-3-isocyanatobenzenesulfonic acid.
What is the SMILES notation for 4-hydroxy-3-isocyanatobenzenesulfonic acid?
The canonical SMILES for 4-hydroxy-3-isocyanatobenzenesulfonic acid is O=C=Nc1cc(S(=O)(=O)O)ccc1O.
What is the InChIKey of 4-hydroxy-3-isocyanatobenzenesulfonic acid?
The InChIKey is JOSNXUAHZMYHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5S/c9-4-8-6-3-5(14(11,12)13)1-2-7(6)10/h1-3,10H,(H,11,12,13).
What are the key properties of 4-hydroxy-3-isocyanatobenzenesulfonic acid?
4-hydroxy-3-isocyanatobenzenesulfonic acid has a molecular weight of 215.19 g/mol, XLogP of 0.61, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-isocyanatobenzenesulfonic acid is sourced from PubChem (CID 169355860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).