(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate

C13H12ClNO4S — CID 54523118

IUPAC(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(Cl)c(N)c2)cc1
InChIInChI=1S/C13H12ClNO4S/c1-18-9-2-4-10(5-3-9)19-20(16,17)11-6-7-12(14)13(15)8-11/h2-8H,15H2,1H3
InChIKeyYRFXYEQWRUYRJC-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.70
Rot. Bonds4

About (4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate

(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate (PubChem CID 54523118) has the molecular formula C13H12ClNO4S and a molecular weight of 313.76 g/mol. Its IUPAC name is (4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate.

Molecular Properties

Compound Name(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate
PubChem CID54523118
Molecular FormulaC13H12ClNO4S
Molecular Weight313.76 g/mol
Exact Mass313.02
IUPAC Name(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate
SMILESCOc1ccc(OS(=O)(=O)c2ccc(Cl)c(N)c2)cc1
InChIInChI=1S/C13H12ClNO4S/c1-18-9-2-4-10(5-3-9)19-20(16,17)11-6-7-12(14)13(15)8-11/h2-8H,15H2,1H3
InChIKeyYRFXYEQWRUYRJC-UHFFFAOYSA-N
XLogP2.70
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate?
The IUPAC name of (4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate (CID 54523118) is (4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate.
What is the SMILES notation for (4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate?
The canonical SMILES for (4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate is COc1ccc(OS(=O)(=O)c2ccc(Cl)c(N)c2)cc1.
What is the InChIKey of (4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate?
The InChIKey is YRFXYEQWRUYRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S/c1-18-9-2-4-10(5-3-9)19-20(16,17)11-6-7-12(14)13(15)8-11/h2-8H,15H2,1H3.
What are the key properties of (4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate?
(4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate has a molecular weight of 313.76 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 3-amino-4-chlorobenzenesulfonate is sourced from PubChem (CID 54523118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).