2,4-diamino-6-(benzenesulfonyl)phenol

C12H12N2O3S — CID 70214011

IUPAC2,4-diamino-6-(benzenesulfonyl)phenol
SMILESNc1cc(N)c(O)c(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C12H12N2O3S/c13-8-6-10(14)12(15)11(7-8)18(16,17)9-4-2-1-3-5-9/h1-7,15H,13-14H2
InChIKeyXHPBRVMZAOYKBE-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.39
Rot. Bonds2

About 2,4-diamino-6-(benzenesulfonyl)phenol

2,4-diamino-6-(benzenesulfonyl)phenol (PubChem CID 70214011) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2,4-diamino-6-(benzenesulfonyl)phenol.

Molecular Properties

Compound Name2,4-diamino-6-(benzenesulfonyl)phenol
PubChem CID70214011
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2,4-diamino-6-(benzenesulfonyl)phenol
SMILESNc1cc(N)c(O)c(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C12H12N2O3S/c13-8-6-10(14)12(15)11(7-8)18(16,17)9-4-2-1-3-5-9/h1-7,15H,13-14H2
InChIKeyXHPBRVMZAOYKBE-UHFFFAOYSA-N
XLogP1.39
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(benzenesulfonyl)phenol?
The IUPAC name of 2,4-diamino-6-(benzenesulfonyl)phenol (CID 70214011) is 2,4-diamino-6-(benzenesulfonyl)phenol.
What is the SMILES notation for 2,4-diamino-6-(benzenesulfonyl)phenol?
The canonical SMILES for 2,4-diamino-6-(benzenesulfonyl)phenol is Nc1cc(N)c(O)c(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2,4-diamino-6-(benzenesulfonyl)phenol?
The InChIKey is XHPBRVMZAOYKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c13-8-6-10(14)12(15)11(7-8)18(16,17)9-4-2-1-3-5-9/h1-7,15H,13-14H2.
What are the key properties of 2,4-diamino-6-(benzenesulfonyl)phenol?
2,4-diamino-6-(benzenesulfonyl)phenol has a molecular weight of 264.31 g/mol, XLogP of 1.39, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(benzenesulfonyl)phenol is sourced from PubChem (CID 70214011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).