(3-methylphenyl) 4-aminobenzenesulfonate

C13H13NO3S — CID 86251881

IUPAC(3-methylphenyl) 4-aminobenzenesulfonate
SMILESCc1cccc(OS(=O)(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C13H13NO3S/c1-10-3-2-4-12(9-10)17-18(15,16)13-7-5-11(14)6-8-13/h2-9H,14H2,1H3
InChIKeyYRXYYTKEFGACGU-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.34
Rot. Bonds3

About (3-methylphenyl) 4-aminobenzenesulfonate

(3-methylphenyl) 4-aminobenzenesulfonate (PubChem CID 86251881) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is (3-methylphenyl) 4-aminobenzenesulfonate.

Molecular Properties

Compound Name(3-methylphenyl) 4-aminobenzenesulfonate
PubChem CID86251881
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name(3-methylphenyl) 4-aminobenzenesulfonate
SMILESCc1cccc(OS(=O)(=O)c2ccc(N)cc2)c1
InChIInChI=1S/C13H13NO3S/c1-10-3-2-4-12(9-10)17-18(15,16)13-7-5-11(14)6-8-13/h2-9H,14H2,1H3
InChIKeyYRXYYTKEFGACGU-UHFFFAOYSA-N
XLogP2.34
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-nitrophenyl) 4-aminobenzenesulfonate
CID 150556340
(7-aminonaphthalen-2-yl) 4-methylbenzenesulfonate
CID 58655980
(3-methylphenyl) 2-oxochromene-6-sulfonate
CID 13042915
(3-ethylphenyl) 4-methylbenzenesulfonate
CID 18424481
4-amino-N-[2-(3-methylphenoxy)ethyl]benzenesulfonamide
CID 9158032
(3-methylphenyl) 4-(2-oxo-3-propylimidazolidin-1-yl)benzenesulfonate
CID 53372742
(3,5-dimethylphenyl) 4-bromobenzenesulfonate
CID 2293592
[3-(trifluoromethyl)phenyl] 4-methylbenzenesulfonate
CID 11243986
3-(3-aminophenyl)aniline;(3-aminophenyl) benzenesulfonate
CID 175468408
[3-(1-hydroxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87296887
[3-(1-methoxyethyl)phenyl] 4-methylbenzenesulfonate
CID 87298184
[3-(2-methylpropyl)phenyl] 4-methylbenzenesulfonate
CID 87697587

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 4-aminobenzenesulfonate?
The IUPAC name of (3-methylphenyl) 4-aminobenzenesulfonate (CID 86251881) is (3-methylphenyl) 4-aminobenzenesulfonate.
What is the SMILES notation for (3-methylphenyl) 4-aminobenzenesulfonate?
The canonical SMILES for (3-methylphenyl) 4-aminobenzenesulfonate is Cc1cccc(OS(=O)(=O)c2ccc(N)cc2)c1.
What is the InChIKey of (3-methylphenyl) 4-aminobenzenesulfonate?
The InChIKey is YRXYYTKEFGACGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-10-3-2-4-12(9-10)17-18(15,16)13-7-5-11(14)6-8-13/h2-9H,14H2,1H3.
What are the key properties of (3-methylphenyl) 4-aminobenzenesulfonate?
(3-methylphenyl) 4-aminobenzenesulfonate has a molecular weight of 263.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 4-aminobenzenesulfonate is sourced from PubChem (CID 86251881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).