2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride

C12H15ClN2O5S — CID 19908697

IUPAC2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride
SMILESCl.Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O.O
InChIInChI=1S/C12H12N2O4S.ClH.H2O/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8;;/h1-6,15-16H,13-14H2;1H;1H2
InChIKeyKIIIIIUUHHGDMM-UHFFFAOYSA-N
MW334.78 g/mol
LogP0.69
Rot. Bonds2

About 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride

2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride (PubChem CID 19908697) has the molecular formula C12H15ClN2O5S and a molecular weight of 334.78 g/mol. Its IUPAC name is 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride.

Molecular Properties

Compound Name2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride
PubChem CID19908697
Molecular FormulaC12H15ClN2O5S
Molecular Weight334.78 g/mol
Exact Mass334.04
IUPAC Name2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride
SMILESCl.Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O.O
InChIInChI=1S/C12H12N2O4S.ClH.H2O/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8;;/h1-6,15-16H,13-14H2;1H;1H2
InChIKeyKIIIIIUUHHGDMM-UHFFFAOYSA-N
XLogP0.69
TPSA158.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.78
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride?
The IUPAC name of 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride (CID 19908697) is 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride.
What is the SMILES notation for 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride?
The canonical SMILES for 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride is Cl.Nc1cc(S(=O)(=O)c2ccc(O)c(N)c2)ccc1O.O.
What is the InChIKey of 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride?
The InChIKey is KIIIIIUUHHGDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4S.ClH.H2O/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8;;/h1-6,15-16H,13-14H2;1H;1H2.
What are the key properties of 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride?
2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride has a molecular weight of 334.78 g/mol, XLogP of 0.69, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol;hydrate;hydrochloride is sourced from PubChem (CID 19908697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).