2-hydroxy-4-isocyanatobenzenesulfonic acid

C7H5NO5S — CID 169354212

IUPAC2-hydroxy-4-isocyanatobenzenesulfonic acid
SMILESO=C=Nc1ccc(S(=O)(=O)O)c(O)c1
InChIInChI=1S/C7H5NO5S/c9-4-8-5-1-2-7(6(10)3-5)14(11,12)13/h1-3,10H,(H,11,12,13)
InChIKeyWNCNYZUPPNLPIT-UHFFFAOYSA-N
MW215.19 g/mol
LogP0.61
Rot. Bonds2

About 2-hydroxy-4-isocyanatobenzenesulfonic acid

2-hydroxy-4-isocyanatobenzenesulfonic acid (PubChem CID 169354212) has the molecular formula C7H5NO5S and a molecular weight of 215.19 g/mol. Its IUPAC name is 2-hydroxy-4-isocyanatobenzenesulfonic acid.

Molecular Properties

Compound Name2-hydroxy-4-isocyanatobenzenesulfonic acid
PubChem CID169354212
Molecular FormulaC7H5NO5S
Molecular Weight215.19 g/mol
Exact Mass214.99
IUPAC Name2-hydroxy-4-isocyanatobenzenesulfonic acid
SMILESO=C=Nc1ccc(S(=O)(=O)O)c(O)c1
InChIInChI=1S/C7H5NO5S/c9-4-8-5-1-2-7(6(10)3-5)14(11,12)13/h1-3,10H,(H,11,12,13)
InChIKeyWNCNYZUPPNLPIT-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_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-isocyanato-5-[(4-isocyanatophenyl)methyl]benzenesulfonic acid
CID 23452213
azane;2,4-dihydroxybenzenesulfonic acid
CID 131881093
4-isocyanato-2-methoxy-1-methylsulfonylbenzene
CID 87532233
2-(hydroxymethyl)-4-isocyanatophenol
CID 163547093
4-isocyanato-1-methylsulfonyl-2-(trifluoromethyl)benzene
CID 169354203
4-hydroxy-3-isocyanatobenzenesulfonic acid
CID 169355860
4-(aminodiazenyl)benzene-1,2-disulfonic acid
CID 154203032
CID 173398336
CID 173398336
4-isocyanatobenzenesulfonamide
CID 21494023
2-hydroxy-4-(4-sulfophenyl)benzenesulfonic acid
CID 57074202
2-hydroxy-4-[[N-(2-methylprop-2-enoyl)anilino]diazenyl]benzenesulfonic acid
CID 91417919
potassium;2,5-dihydroxybenzene-1,4-disulfonic acid;hydride
CID 173216903

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-isocyanatobenzenesulfonic acid?
The IUPAC name of 2-hydroxy-4-isocyanatobenzenesulfonic acid (CID 169354212) is 2-hydroxy-4-isocyanatobenzenesulfonic acid.
What is the SMILES notation for 2-hydroxy-4-isocyanatobenzenesulfonic acid?
The canonical SMILES for 2-hydroxy-4-isocyanatobenzenesulfonic acid is O=C=Nc1ccc(S(=O)(=O)O)c(O)c1.
What is the InChIKey of 2-hydroxy-4-isocyanatobenzenesulfonic acid?
The InChIKey is WNCNYZUPPNLPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO5S/c9-4-8-5-1-2-7(6(10)3-5)14(11,12)13/h1-3,10H,(H,11,12,13).
What are the key properties of 2-hydroxy-4-isocyanatobenzenesulfonic acid?
2-hydroxy-4-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 2-hydroxy-4-isocyanatobenzenesulfonic acid is sourced from PubChem (CID 169354212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).