4-amino-2,3,5-trimethylbenzenesulfonic acid

C9H13NO3S — CID 23146132

IUPAC4-amino-2,3,5-trimethylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C)c(C)c1N
InChIInChI=1S/C9H13NO3S/c1-5-4-8(14(11,12)13)6(2)7(3)9(5)10/h4H,10H2,1-3H3,(H,11,12,13)
InChIKeyVAIPIHXCQKFJCR-UHFFFAOYSA-N
MW215.27 g/mol
LogP1.44
Rot. Bonds1

About 4-amino-2,3,5-trimethylbenzenesulfonic acid

4-amino-2,3,5-trimethylbenzenesulfonic acid (PubChem CID 23146132) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 4-amino-2,3,5-trimethylbenzenesulfonic acid.

Molecular Properties

Compound Name4-amino-2,3,5-trimethylbenzenesulfonic acid
PubChem CID23146132
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name4-amino-2,3,5-trimethylbenzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C)c(C)c1N
InChIInChI=1S/C9H13NO3S/c1-5-4-8(14(11,12)13)6(2)7(3)9(5)10/h4H,10H2,1-3H3,(H,11,12,13)
InChIKeyVAIPIHXCQKFJCR-UHFFFAOYSA-N
XLogP1.44
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 51.44
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

4-amino-5-hydroxy-3,6,7-trimethylnaphthalene-2-sulfonic acid
CID 22942497
4-(4-amino-3,5-dimethylphenyl)-2,6-dimethylaniline;sulfuric acid
CID 67612326
2-amino-3-methyl-5-nitrobenzenesulfonic acid
CID 20545453
2,3-diamino-5-methylbenzenesulfonic acid
CID 140869924
3,4,5-trimethylnaphthalene-2,7-disulfonic acid
CID 123315642
5-carbamoyl-4-hydroxy-2,3-dimethylbenzenesulfonic acid
CID 141021673
3-amino-4-methyl-2-sulfanylbenzenesulfonic acid
CID 20504766
5-(4,5-diamino-2,3-dimethylphenyl)sulfonyl-3,4-dimethylbenzene-1,2-diamine
CID 150081930
2-amino-5-methyl-4-nitro-3-sulfanylbenzenesulfonic acid
CID 22766357
2,3,4,6-tetramethylaniline;hydrochloride
CID 173462147
4-chloro-2,5-dimethylbenzenesulfonic acid
CID 14910662
4,5-dimethyl-2-(2,4,5-trimethylphenyl)benzenesulfonic acid
CID 163837989

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,3,5-trimethylbenzenesulfonic acid?
The IUPAC name of 4-amino-2,3,5-trimethylbenzenesulfonic acid (CID 23146132) is 4-amino-2,3,5-trimethylbenzenesulfonic acid.
What is the SMILES notation for 4-amino-2,3,5-trimethylbenzenesulfonic acid?
The canonical SMILES for 4-amino-2,3,5-trimethylbenzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C)c(C)c1N.
What is the InChIKey of 4-amino-2,3,5-trimethylbenzenesulfonic acid?
The InChIKey is VAIPIHXCQKFJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-5-4-8(14(11,12)13)6(2)7(3)9(5)10/h4H,10H2,1-3H3,(H,11,12,13).
What are the key properties of 4-amino-2,3,5-trimethylbenzenesulfonic acid?
4-amino-2,3,5-trimethylbenzenesulfonic acid has a molecular weight of 215.27 g/mol, XLogP of 1.44, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,3,5-trimethylbenzenesulfonic acid is sourced from PubChem (CID 23146132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).