4-(2-methylanilino)benzenesulfonic acid

C13H13NO3S — CID 53426443

IUPAC4-(2-methylanilino)benzenesulfonic acid
SMILESCc1ccccc1Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H13NO3S/c1-10-4-2-3-5-13(10)14-11-6-8-12(9-7-11)18(15,16)17/h2-9,14H,1H3,(H,15,16,17)
InChIKeyFOSZPGJJVYOLHW-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.99
Rot. Bonds3

About 4-(2-methylanilino)benzenesulfonic acid

4-(2-methylanilino)benzenesulfonic acid (PubChem CID 53426443) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 4-(2-methylanilino)benzenesulfonic acid.

Molecular Properties

Compound Name4-(2-methylanilino)benzenesulfonic acid
PubChem CID53426443
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name4-(2-methylanilino)benzenesulfonic acid
SMILESCc1ccccc1Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C13H13NO3S/c1-10-4-2-3-5-13(10)14-11-6-8-12(9-7-11)18(15,16)17/h2-9,14H,1H3,(H,15,16,17)
InChIKeyFOSZPGJJVYOLHW-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[4-(2-methylanilino)phenyl]benzenesulfonamide
CID 112985917
5-amino-2-(2-methylanilino)benzenesulfonic acid
CID 53423153
4-hydroxy-8-(4-sulfoanilino)naphthalene-2-sulfonic acid
CID 139603980
2-methyl-N-[4-(2-methylphenyl)phenyl]aniline
CID 144650096
N-[4-(2-methylanilino)phenyl]-2-sulfanylacetamide
CID 57104342
(2-methylphenyl)sulfamic acid;hydrochloride
CID 174841873
4-[(2-methylanilino)methyl]benzene-1,3-disulfonic acid
CID 87416510
4-[4-(dimethylamino)anilino]benzenesulfonic acid
CID 22146835
2-amino-4-(2-methylanilino)benzenesulfonamide
CID 79466882
4-[(2-hydroxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108871359
4-[2,4-diamino-5-(4-aminoanilino)anilino]benzenesulfonic acid
CID 152936105
benzene;4-methylbenzenesulfonic acid
CID 22637252

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylanilino)benzenesulfonic acid?
The IUPAC name of 4-(2-methylanilino)benzenesulfonic acid (CID 53426443) is 4-(2-methylanilino)benzenesulfonic acid.
What is the SMILES notation for 4-(2-methylanilino)benzenesulfonic acid?
The canonical SMILES for 4-(2-methylanilino)benzenesulfonic acid is Cc1ccccc1Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(2-methylanilino)benzenesulfonic acid?
The InChIKey is FOSZPGJJVYOLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-10-4-2-3-5-13(10)14-11-6-8-12(9-7-11)18(15,16)17/h2-9,14H,1H3,(H,15,16,17).
What are the key properties of 4-(2-methylanilino)benzenesulfonic acid?
4-(2-methylanilino)benzenesulfonic acid has a molecular weight of 263.32 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylanilino)benzenesulfonic acid is sourced from PubChem (CID 53426443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).