4-amino-3-methylbenzenesulfonic acid

C7H9NO3S — CID 7384

IUPAC4-amino-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1N
InChIInChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)
InChIKeyWQTCZINVPXJNEL-UHFFFAOYSA-N
MW187.22 g/mol
LogP0.82
Rot. Bonds1

About 4-amino-3-methylbenzenesulfonic acid

4-amino-3-methylbenzenesulfonic acid (PubChem CID 7384) has the molecular formula C7H9NO3S and a molecular weight of 187.22 g/mol. Its IUPAC name is 4-amino-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-3-methylbenzenesulfonic acid
PubChem CID7384
Molecular FormulaC7H9NO3S
Molecular Weight187.22 g/mol
Exact Mass187.03
IUPAC Name4-amino-3-methylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)ccc1N
InChIInChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11)
InChIKeyWQTCZINVPXJNEL-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'}

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Related Compounds

Sulfanilic acid
CID 8479
2-Amino-5-methylbenzenesulfonic acid
CID 6934
p-Toluenesulfono-o-toluidide
CID 66457
Benzenesulfonic acid, 3-amino-4-methyl-
CID 69246
5-Amino-2-methylbenzenesulfonic acid
CID 67054
Benzenesulfonic acid, 2-amino-3,5-dimethyl-
CID 66608
Benzenesulfono-o-toluidide
CID 87657
2-Amino-5-isopropyl-benzenesulfonic acid
CID 1963487
benzenesulfonic acid, 4-amino-3-methyl-, monosodium salt
CID 23695986
4-amino-N-(2-methylphenyl)benzene-1-sulfonamide
CID 593569
Benzenesulfonic acid, 4-amino-2,5-dimethyl-
CID 119744
2-Amino-4-methylbenzenesulfonic acid
CID 66622

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methylbenzenesulfonic acid?
The IUPAC name of 4-amino-3-methylbenzenesulfonic acid (CID 7384) is 4-amino-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-amino-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-amino-3-methylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-methylbenzenesulfonic acid?
The InChIKey is WQTCZINVPXJNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO3S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,8H2,1H3,(H,9,10,11).
What are the key properties of 4-amino-3-methylbenzenesulfonic acid?
4-amino-3-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 4-amino-3-methylbenzenesulfonic acid is sourced from PubChem (CID 7384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).