(4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate

C15H14ClNO4S — CID 3132607

IUPAC(4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C15H14ClNO4S/c1-10-3-4-12(16)9-15(10)22(19,20)21-14-7-5-13(6-8-14)17-11(2)18/h3-9H,1-2H3,(H,17,18)
InChIKeyOIHAJNRPCDLFQQ-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.37
Rot. Bonds4

About (4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate

(4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate (PubChem CID 3132607) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is (4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate
PubChem CID3132607
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name(4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2cc(Cl)ccc2C)cc1
InChIInChI=1S/C15H14ClNO4S/c1-10-3-4-12(16)9-15(10)22(19,20)21-14-7-5-13(6-8-14)17-11(2)18/h3-9H,1-2H3,(H,17,18)
InChIKeyOIHAJNRPCDLFQQ-UHFFFAOYSA-N
XLogP3.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(Acetylamino)phenyl 4-chlorobenzenesulfonate
CID 1722138
(4-Acetamidophenyl) 2,4,6-trimethylbenzenesulfonate
CID 2269538
2-(Acetylamino)-4-chlorophenyl 4-methylbenzenesulfonate
CID 2294567
4-(Acetylamino)phenyl 2-methylbenzenesulfonate
CID 1734258
(4-Acetamidophenyl) 2,4-dimethylbenzenesulfonate
CID 1745803
[4-[(4-Chlorobenzoyl)amino]phenyl] benzenesulfonate
CID 32937631
[4-[(4-Chlorobenzoyl)amino]phenyl] 4-fluorobenzenesulfonate
CID 32937654
[4-[(4-Chlorobenzoyl)amino]phenyl] 4-methylbenzenesulfonate
CID 155527208
2,6-Dichloro-4-methylphenyl 4-(acetylamino)benzenesulfonate
CID 607723
4-(Acetylamino)phenyl 4-methylbenzenesulfonate
CID 4278167
4-Acetylamino-2,6-dimethylphenyl 4-chloro-benzenesulfonate
CID 129755362
[4-(Propanoylamino)phenyl] 4-methylbenzenesulfonate
CID 166436954

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate?
The IUPAC name of (4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate (CID 3132607) is (4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate.
What is the SMILES notation for (4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate?
The canonical SMILES for (4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate is CC(=O)Nc1ccc(OS(=O)(=O)c2cc(Cl)ccc2C)cc1.
What is the InChIKey of (4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate?
The InChIKey is OIHAJNRPCDLFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-10-3-4-12(16)9-15(10)22(19,20)21-14-7-5-13(6-8-14)17-11(2)18/h3-9H,1-2H3,(H,17,18).
What are the key properties of (4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate?
(4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate has a molecular weight of 339.80 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 5-chloro-2-methylbenzenesulfonate is sourced from PubChem (CID 3132607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).