3-[hydroxy(oxido)amino]benzenesulfonic acid

C6H6NO5S- — CID 163168540

IUPAC3-[hydroxy(oxido)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(N([O-])O)c1
InChIInChI=1S/C6H6NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4,8H,(H,10,11,12)/q-1
InChIKeyBFMMCEKDLVNMKC-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.63
Rot. Bonds2

About 3-[hydroxy(oxido)amino]benzenesulfonic acid

3-[hydroxy(oxido)amino]benzenesulfonic acid (PubChem CID 163168540) has the molecular formula C6H6NO5S- and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-[hydroxy(oxido)amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[hydroxy(oxido)amino]benzenesulfonic acid
PubChem CID163168540
Molecular FormulaC6H6NO5S-
Molecular Weight204.18 g/mol
Exact Mass204.00
IUPAC Name3-[hydroxy(oxido)amino]benzenesulfonic acid
SMILESO=S(=O)(O)c1cccc(N([O-])O)c1
InChIInChI=1S/C6H6NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4,8H,(H,10,11,12)/q-1
InChIKeyBFMMCEKDLVNMKC-UHFFFAOYSA-N
XLogP0.63
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[hydroxy(oxido)amino]benzenesulfonyl chloride
CID 155625333
[(2S)-oxiran-2-yl]methyl 3-[hydroxy(oxido)amino]benzenesulfonate
CID 163856566
3-[acetyl(cyano)amino]benzenesulfonic acid
CID 88527115
3-[ethyl-(4-methylphenyl)sulfonylamino]benzenesulfonic acid
CID 54004952
3-[amino-[(methylideneamino)carbamothioyl]amino]benzenesulfonic acid
CID 89311250
3-[(N-ethyl-3-sulfoanilino)methyl]benzenesulfonic acid
CID 53425538
3-[2-hydroxy-5-[4-hydroxy-3-(3-sulfophenyl)sulfonylphenyl]sulfonylphenyl]sulfonylbenzenesulfonic acid
CID 89107671
bis(3-aminobenzenesulfonic acid);sulfane
CID 175800902
3-aminobenzenesulfonic acid;azane
CID 173113808
CID 87378552
CID 87378552
CID 174989035
CID 174989035
CID 87092838
CID 87092838

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(oxido)amino]benzenesulfonic acid?
The IUPAC name of 3-[hydroxy(oxido)amino]benzenesulfonic acid (CID 163168540) is 3-[hydroxy(oxido)amino]benzenesulfonic acid.
What is the SMILES notation for 3-[hydroxy(oxido)amino]benzenesulfonic acid?
The canonical SMILES for 3-[hydroxy(oxido)amino]benzenesulfonic acid is O=S(=O)(O)c1cccc(N([O-])O)c1.
What is the InChIKey of 3-[hydroxy(oxido)amino]benzenesulfonic acid?
The InChIKey is BFMMCEKDLVNMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6NO5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4,8H,(H,10,11,12)/q-1.
What are the key properties of 3-[hydroxy(oxido)amino]benzenesulfonic acid?
3-[hydroxy(oxido)amino]benzenesulfonic acid has a molecular weight of 204.18 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(oxido)amino]benzenesulfonic acid is sourced from PubChem (CID 163168540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).