(5-amino-2-methylphenyl) 4-methylbenzenesulfonate

C14H15NO3S — CID 91824318

IUPAC(5-amino-2-methylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(N)ccc2C)cc1
InChIInChI=1S/C14H15NO3S/c1-10-3-7-13(8-4-10)19(16,17)18-14-9-12(15)6-5-11(14)2/h3-9H,15H2,1-2H3
InChIKeyRFXWYEQLTGUECS-UHFFFAOYSA-N
MW277.35 g/mol
LogP2.65
Rot. Bonds3

About (5-amino-2-methylphenyl) 4-methylbenzenesulfonate

(5-amino-2-methylphenyl) 4-methylbenzenesulfonate (PubChem CID 91824318) has the molecular formula C14H15NO3S and a molecular weight of 277.35 g/mol. Its IUPAC name is (5-amino-2-methylphenyl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(5-amino-2-methylphenyl) 4-methylbenzenesulfonate
PubChem CID91824318
Molecular FormulaC14H15NO3S
Molecular Weight277.35 g/mol
Exact Mass277.08
IUPAC Name(5-amino-2-methylphenyl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2cc(N)ccc2C)cc1
InChIInChI=1S/C14H15NO3S/c1-10-3-7-13(8-4-10)19(16,17)18-14-9-12(15)6-5-11(14)2/h3-9H,15H2,1-2H3
InChIKeyRFXWYEQLTGUECS-UHFFFAOYSA-N
XLogP2.65
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.65
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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Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl) 4-methylbenzenesulfonate?
The IUPAC name of (5-amino-2-methylphenyl) 4-methylbenzenesulfonate (CID 91824318) is (5-amino-2-methylphenyl) 4-methylbenzenesulfonate.
What is the SMILES notation for (5-amino-2-methylphenyl) 4-methylbenzenesulfonate?
The canonical SMILES for (5-amino-2-methylphenyl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2cc(N)ccc2C)cc1.
What is the InChIKey of (5-amino-2-methylphenyl) 4-methylbenzenesulfonate?
The InChIKey is RFXWYEQLTGUECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-10-3-7-13(8-4-10)19(16,17)18-14-9-12(15)6-5-11(14)2/h3-9H,15H2,1-2H3.
What are the key properties of (5-amino-2-methylphenyl) 4-methylbenzenesulfonate?
(5-amino-2-methylphenyl) 4-methylbenzenesulfonate has a molecular weight of 277.35 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl) 4-methylbenzenesulfonate is sourced from PubChem (CID 91824318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).