2-amino-5-methylbenzenesulfonic acid

C7H9NO3S — CID 6934

IUPAC2-amino-5-methylbenzenesulfonic acid
SMILESCc1ccc(N)c(S(=O)(=O)O)c1
InChIInChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
InChIKeyLTPSRQRIPCVMKQ-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.82
Rot. Bonds1

About 2-amino-5-methylbenzenesulfonic acid

2-amino-5-methylbenzenesulfonic acid (PubChem CID 6934) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 2-amino-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-amino-5-methylbenzenesulfonic acid
PubChem CID6934
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name2-amino-5-methylbenzenesulfonic acid
SMILESCc1ccc(N)c(S(=O)(=O)O)c1
InChIInChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
InChIKeyLTPSRQRIPCVMKQ-UHFFFAOYSA-N
XLogP0.82
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-5-methylbenzenesulfonic 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

2-Aminobenzenesulfonic acid
CID 6926
2-Chloro-p-toluidine-5-sulfonic acid
CID 6935
Benzenesulfonic acid, 3-amino-4-methyl-
CID 69246
4-Amino-3-methylbenzenesulfonic acid
CID 7384
5-Amino-2-methylbenzenesulfonic acid
CID 67054
2-Amino-5-methylbenzene-1-thiol
CID 323260
Benzenesulfonic acid, 2-amino-3,5-dimethyl-
CID 66608
2-Amino-5-isopropyl-benzenesulfonic acid
CID 1963487
benzenesulfonic acid, 4-amino-3-methyl-, monosodium salt
CID 23695986
N-(4-Methylphenyl)benzenesulfonamide
CID 238717
2-Amino-4-methylbenzenesulfonic acid
CID 66622
3-Amino-alpha,alpha,alpha-trifluorotoluene-4-sulphonic acid
CID 73933

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methylbenzenesulfonic acid?
The IUPAC name of 2-amino-5-methylbenzenesulfonic acid (CID 6934) is 2-amino-5-methylbenzenesulfonic acid.
What is the SMILES notation for 2-amino-5-methylbenzenesulfonic acid?
The canonical SMILES for 2-amino-5-methylbenzenesulfonic acid is Cc1ccc(N)c(S(=O)(=O)O)c1.
What is the InChIKey of 2-amino-5-methylbenzenesulfonic acid?
The InChIKey is LTPSRQRIPCVMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11).
What are the key properties of 2-amino-5-methylbenzenesulfonic acid?
2-amino-5-methylbenzenesulfonic acid has a molecular weight of 187.22 g/mol, XLogP of 0.82, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methylbenzenesulfonic acid is sourced from PubChem (CID 6934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).