2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol

C12H12N2O6S — CID 22184164

IUPAC2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol
SMILESNc1c(O)cc(S(=O)(=O)c2cc(O)c(N)c(O)c2)cc1O
InChIInChI=1S/C12H12N2O6S/c13-11-7(15)1-5(2-8(11)16)21(19,20)6-3-9(17)12(14)10(18)4-6/h1-4,15-18H,13-14H2
InChIKeyPVBNJHQVJXLQRQ-UHFFFAOYSA-N
MW312.30 g/mol
LogP0.51
Rot. Bonds2

About 2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol

2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol (PubChem CID 22184164) has the molecular formula C12H12N2O6S and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol.

Molecular Properties

Compound Name2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol
PubChem CID22184164
Molecular FormulaC12H12N2O6S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol
SMILESNc1c(O)cc(S(=O)(=O)c2cc(O)c(N)c(O)c2)cc1O
InChIInChI=1S/C12H12N2O6S/c13-11-7(15)1-5(2-8(11)16)21(19,20)6-3-9(17)12(14)10(18)4-6/h1-4,15-18H,13-14H2
InChIKeyPVBNJHQVJXLQRQ-UHFFFAOYSA-N
XLogP0.51
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.30
LogP ≤ 50.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol?
The IUPAC name of 2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol (CID 22184164) is 2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol.
What is the SMILES notation for 2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol?
The canonical SMILES for 2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol is Nc1c(O)cc(S(=O)(=O)c2cc(O)c(N)c(O)c2)cc1O.
What is the InChIKey of 2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol?
The InChIKey is PVBNJHQVJXLQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6S/c13-11-7(15)1-5(2-8(11)16)21(19,20)6-3-9(17)12(14)10(18)4-6/h1-4,15-18H,13-14H2.
What are the key properties of 2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol?
2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol has a molecular weight of 312.30 g/mol, XLogP of 0.51, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-amino-3,5-dihydroxyphenyl)sulfonylbenzene-1,3-diol is sourced from PubChem (CID 22184164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).