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

C7H12N2O4S — CID 22856

IUPAC2-methylbenzene-1,4-diamine;sulfuric acid
SMILESCc1cc(N)ccc1N.O=S(=O)(O)O
InChIInChI=1S/C7H10N2.H2O4S/c1-5-4-6(8)2-3-7(5)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)
InChIKeyKZTWOUOZKZQDMN-UHFFFAOYSA-N
MW220.25 g/mol
LogP0.51
Rot. Bonds

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

2-methylbenzene-1,4-diamine;sulfuric acid (PubChem CID 22856) has the molecular formula C7H12N2O4S and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-methylbenzene-1,4-diamine;sulfuric acid.

Molecular Properties

Compound Name2-methylbenzene-1,4-diamine;sulfuric acid
PubChem CID22856
Molecular FormulaC7H12N2O4S
Molecular Weight220.25 g/mol
Exact Mass220.05
IUPAC Name2-methylbenzene-1,4-diamine;sulfuric acid
SMILESCc1cc(N)ccc1N.O=S(=O)(O)O
InChIInChI=1S/C7H10N2.H2O4S/c1-5-4-6(8)2-3-7(5)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4)
InChIKeyKZTWOUOZKZQDMN-UHFFFAOYSA-N
XLogP0.51
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 50.51
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-methylbenzene-1,4-diamine;sulfuric acid?
The IUPAC name of 2-methylbenzene-1,4-diamine;sulfuric acid (CID 22856) is 2-methylbenzene-1,4-diamine;sulfuric acid.
What is the SMILES notation for 2-methylbenzene-1,4-diamine;sulfuric acid?
The canonical SMILES for 2-methylbenzene-1,4-diamine;sulfuric acid is Cc1cc(N)ccc1N.O=S(=O)(O)O.
What is the InChIKey of 2-methylbenzene-1,4-diamine;sulfuric acid?
The InChIKey is KZTWOUOZKZQDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.H2O4S/c1-5-4-6(8)2-3-7(5)9;1-5(2,3)4/h2-4H,8-9H2,1H3;(H2,1,2,3,4).
What are the key properties of 2-methylbenzene-1,4-diamine;sulfuric acid?
2-methylbenzene-1,4-diamine;sulfuric acid has a molecular weight of 220.25 g/mol, XLogP of 0.51, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbenzene-1,4-diamine;sulfuric acid is sourced from PubChem (CID 22856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).