(3,4-diaminophenyl)methanesulfonic acid

C7H10N2O3S — CID 24827614

IUPAC(3,4-diaminophenyl)methanesulfonic acid
SMILESNc1ccc(CS(=O)(=O)O)cc1N
InChIInChI=1S/C7H10N2O3S/c8-6-2-1-5(3-7(6)9)4-13(10,11)12/h1-3H,4,8-9H2,(H,10,11,12)
InChIKeyCNRSZUGZUKGTFD-UHFFFAOYSA-N
MW202.24 g/mol
LogP0.24
Rot. Bonds2

About (3,4-diaminophenyl)methanesulfonic acid

(3,4-diaminophenyl)methanesulfonic acid (PubChem CID 24827614) has the molecular formula C7H10N2O3S and a molecular weight of 202.24 g/mol. Its IUPAC name is (3,4-diaminophenyl)methanesulfonic acid.

Molecular Properties

Compound Name(3,4-diaminophenyl)methanesulfonic acid
PubChem CID24827614
Molecular FormulaC7H10N2O3S
Molecular Weight202.24 g/mol
Exact Mass202.04
IUPAC Name(3,4-diaminophenyl)methanesulfonic acid
SMILESNc1ccc(CS(=O)(=O)O)cc1N
InChIInChI=1S/C7H10N2O3S/c8-6-2-1-5(3-7(6)9)4-13(10,11)12/h1-3H,4,8-9H2,(H,10,11,12)
InChIKeyCNRSZUGZUKGTFD-UHFFFAOYSA-N
XLogP0.24
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.24
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3,4-diaminophenyl)methanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-amino-3-nitrophenyl)methanesulfonic acid
CID 24827729
(3,4-diaminophenyl)methanol;dihydrochloride
CID 24721578
(3,4-diaminophenyl)methanol;hydrochloride
CID 174554686
(3-carbamoyl-4-chlorophenyl)methanesulfonic acid
CID 159734551
(4-trihydroxysilylphenyl)methanesulfonic acid
CID 71403277
2-amino-4-(methylsulfonylmethyl)phenol
CID 117221684
azulen-6-ylmethanesulfonic acid
CID 150416907
(4-chlorophenyl)methanesulfonic acid
CID 13354140
(7-hydroxynaphthalen-2-yl)methanesulfonic acid
CID 175033542
2-hydroxy-5-(sulfomethyl)benzoic acid
CID 87910022
[4-fluoro-3-(trifluoromethyl)phenyl]methanesulfonic acid
CID 141423589
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089

Frequently Asked Questions

What is the IUPAC name of (3,4-diaminophenyl)methanesulfonic acid?
The IUPAC name of (3,4-diaminophenyl)methanesulfonic acid (CID 24827614) is (3,4-diaminophenyl)methanesulfonic acid.
What is the SMILES notation for (3,4-diaminophenyl)methanesulfonic acid?
The canonical SMILES for (3,4-diaminophenyl)methanesulfonic acid is Nc1ccc(CS(=O)(=O)O)cc1N.
What is the InChIKey of (3,4-diaminophenyl)methanesulfonic acid?
The InChIKey is CNRSZUGZUKGTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c8-6-2-1-5(3-7(6)9)4-13(10,11)12/h1-3H,4,8-9H2,(H,10,11,12).
What are the key properties of (3,4-diaminophenyl)methanesulfonic acid?
(3,4-diaminophenyl)methanesulfonic acid has a molecular weight of 202.24 g/mol, XLogP of 0.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-diaminophenyl)methanesulfonic acid is sourced from PubChem (CID 24827614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).