2-chlorobenzene-1,4-diamine;sulfuric acid

C6H9ClN2O4S — CID 22584

IUPAC2-chlorobenzene-1,4-diamine;sulfuric acid
SMILESNc1ccc(N)c(Cl)c1.O=S(=O)(O)O
InChIInChI=1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)
InChIKeyGQFGHCRXPLROOF-UHFFFAOYSA-N
MW240.67 g/mol
LogP0.85
Rot. Bonds

About 2-chlorobenzene-1,4-diamine;sulfuric acid

2-chlorobenzene-1,4-diamine;sulfuric acid (PubChem CID 22584) has the molecular formula C6H9ClN2O4S and a molecular weight of 240.67 g/mol. Its IUPAC name is 2-chlorobenzene-1,4-diamine;sulfuric acid.

Molecular Properties

Compound Name2-chlorobenzene-1,4-diamine;sulfuric acid
PubChem CID22584
Molecular FormulaC6H9ClN2O4S
Molecular Weight240.67 g/mol
Exact Mass240.00
IUPAC Name2-chlorobenzene-1,4-diamine;sulfuric acid
SMILESNc1ccc(N)c(Cl)c1.O=S(=O)(O)O
InChIInChI=1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4)
InChIKeyGQFGHCRXPLROOF-UHFFFAOYSA-N
XLogP0.85
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.67
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chlorobenzene-1,4-diamine;sulfuric acid?
The IUPAC name of 2-chlorobenzene-1,4-diamine;sulfuric acid (CID 22584) is 2-chlorobenzene-1,4-diamine;sulfuric acid.
What is the SMILES notation for 2-chlorobenzene-1,4-diamine;sulfuric acid?
The canonical SMILES for 2-chlorobenzene-1,4-diamine;sulfuric acid is Nc1ccc(N)c(Cl)c1.O=S(=O)(O)O.
What is the InChIKey of 2-chlorobenzene-1,4-diamine;sulfuric acid?
The InChIKey is GQFGHCRXPLROOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClN2.H2O4S/c7-5-3-4(8)1-2-6(5)9;1-5(2,3)4/h1-3H,8-9H2;(H2,1,2,3,4).
What are the key properties of 2-chlorobenzene-1,4-diamine;sulfuric acid?
2-chlorobenzene-1,4-diamine;sulfuric acid has a molecular weight of 240.67 g/mol, XLogP of 0.85, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobenzene-1,4-diamine;sulfuric acid is sourced from PubChem (CID 22584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).