3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid

C14H16N2O6S2 — CID 139977765

IUPAC3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
SMILESCc1c(N)cc(S(=O)(=O)O)cc1-c1cc(S(=O)(=O)O)cc(N)c1C
InChIInChI=1S/C14H16N2O6S2/c1-7-11(3-9(5-13(7)15)23(17,18)19)12-4-10(24(20,21)22)6-14(16)8(12)2/h3-6H,15-16H2,1-2H3,(H,17,18,19)(H,20,21,22)
InChIKeyWIBQJIKPPYDCEW-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.63
Rot. Bonds3

About 3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid

3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid (PubChem CID 139977765) has the molecular formula C14H16N2O6S2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
PubChem CID139977765
Molecular FormulaC14H16N2O6S2
Molecular Weight372.42 g/mol
Exact Mass372.04
IUPAC Name3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid
SMILESCc1c(N)cc(S(=O)(=O)O)cc1-c1cc(S(=O)(=O)O)cc(N)c1C
InChIInChI=1S/C14H16N2O6S2/c1-7-11(3-9(5-13(7)15)23(17,18)19)12-4-10(24(20,21)22)6-14(16)8(12)2/h3-6H,15-16H2,1-2H3,(H,17,18,19)(H,20,21,22)
InChIKeyWIBQJIKPPYDCEW-UHFFFAOYSA-N
XLogP1.63
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

3-amino-4-methyl-5-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzenesulfonic acid
CID 19834435
3,5-diamino-4-hydroxysulfanylbenzenesulfonic acid
CID 59668424
CID 159296954
CID 159296954
3-amino-5-chloro-4-hydroxybenzenesulfonic acid
CID 22133
2,5-diamino-3-methylnaphthalene-1,7-disulfonic acid
CID 88604794
3,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174647356
CID 131877005
CID 131877005
3,5-diethyl-4-methylbenzenesulfonic acid
CID 59753207
7-amino-2-methyl-3H-benzimidazole-5-sulfonic acid
CID 163755458
1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3015253
3-amino-4-propan-2-ylbenzenesulfonic acid
CID 139685874
4-amino-3,5-dimethoxybenzenesulfonic acid
CID 139685863

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid?
The IUPAC name of 3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid (CID 139977765) is 3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid?
The canonical SMILES for 3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid is Cc1c(N)cc(S(=O)(=O)O)cc1-c1cc(S(=O)(=O)O)cc(N)c1C.
What is the InChIKey of 3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid?
The InChIKey is WIBQJIKPPYDCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O6S2/c1-7-11(3-9(5-13(7)15)23(17,18)19)12-4-10(24(20,21)22)6-14(16)8(12)2/h3-6H,15-16H2,1-2H3,(H,17,18,19)(H,20,21,22).
What are the key properties of 3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid?
3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid has a molecular weight of 372.42 g/mol, XLogP of 1.63, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-amino-2-methyl-5-sulfophenyl)-4-methylbenzenesulfonic acid is sourced from PubChem (CID 139977765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).