phenylsulfamic acid

C12H14N2O6S2 — CID 160771078

IUPACphenylsulfamic acid
SMILESO=S(=O)(O)Nc1ccccc1.O=S(=O)(O)Nc1ccccc1
InChIInChI=1S/2C6H7NO3S/c2*8-11(9,10)7-6-4-2-1-3-5-6/h2*1-5,7H,(H,8,9,10)
InChIKeyRZIBGLKHMYKLPJ-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.80
Rot. Bonds4

About phenylsulfamic acid

phenylsulfamic acid (PubChem CID 160771078) has the molecular formula C12H14N2O6S2 and a molecular weight of 346.39 g/mol. Its IUPAC name is phenylsulfamic acid.

Molecular Properties

Compound Namephenylsulfamic acid
PubChem CID160771078
Molecular FormulaC12H14N2O6S2
Molecular Weight346.39 g/mol
Exact Mass346.03
IUPAC Namephenylsulfamic acid
SMILESO=S(=O)(O)Nc1ccccc1.O=S(=O)(O)Nc1ccccc1
InChIInChI=1S/2C6H7NO3S/c2*8-11(9,10)7-6-4-2-1-3-5-6/h2*1-5,7H,(H,8,9,10)
InChIKeyRZIBGLKHMYKLPJ-UHFFFAOYSA-N
XLogP1.80
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-phenylaniline;sulfuric acid
CID 11486
1-N,4-N-bis(phenylsulfamoyl)benzene-1,4-diamine
CID 139179736
phenylsulfamoylformic acid
CID 57244146
benzene;(sulfamoylamino)benzene
CID 174742453
N-phenylsulfamoyl chloride
CID 11564615
(3-methylphenyl)sulfamic acid
CID 10307955
1,1,2,2-tetrafluoro-2-(phenylsulfamoyl)ethanesulfonic acid
CID 88855212
[4-(hydroxymethyl)phenyl]sulfamic acid
CID 141443136
CID 23176875
CID 23176875
(3-phenylmethoxyphenyl)sulfamic acid
CID 10193116
phenyl(phenylsulfamoyl)sulfamic acid
CID 70599428
(4-cyanophenyl)sulfamic acid
CID 15847253

Frequently Asked Questions

What is the IUPAC name of phenylsulfamic acid?
The IUPAC name of phenylsulfamic acid (CID 160771078) is phenylsulfamic acid.
What is the SMILES notation for phenylsulfamic acid?
The canonical SMILES for phenylsulfamic acid is O=S(=O)(O)Nc1ccccc1.O=S(=O)(O)Nc1ccccc1.
What is the InChIKey of phenylsulfamic acid?
The InChIKey is RZIBGLKHMYKLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7NO3S/c2*8-11(9,10)7-6-4-2-1-3-5-6/h2*1-5,7H,(H,8,9,10).
What are the key properties of phenylsulfamic acid?
phenylsulfamic acid has a molecular weight of 346.39 g/mol, XLogP of 1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfamic acid is sourced from PubChem (CID 160771078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).