(4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate

C17H19NO4S — CID 2269538

IUPAC(4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C17H19NO4S/c1-11-9-12(2)17(13(3)10-11)23(20,21)22-16-7-5-15(6-8-16)18-14(4)19/h5-10H,1-4H3,(H,18,19)
InChIKeyVTPFWASNUARPNS-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.34
Rot. Bonds4

About (4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate

(4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate (PubChem CID 2269538) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is (4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate
PubChem CID2269538
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name(4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1
InChIInChI=1S/C17H19NO4S/c1-11-9-12(2)17(13(3)10-11)23(20,21)22-16-7-5-15(6-8-16)18-14(4)19/h5-10H,1-4H3,(H,18,19)
InChIKeyVTPFWASNUARPNS-UHFFFAOYSA-N
XLogP3.34
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.34
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

1-(2,4-dimethylphenyl)sulfonyl-N-(4-hydroxyphenyl)piperidine-4-carboxamide
CID 71540714
(2,2,4-trimethyl-1H-quinolin-6-yl) 4-methylbenzenesulfonate
CID 2848586
N~1~-(4-ethoxyphenyl)-N~2~-(mesitylsulfonyl)glycinamide
CID 1302836
4-(Acetylamino)phenyl 5-chloro-2-methylbenzenesulfonate
CID 3132607
[4-(Cyclopentanecarbonylamino)phenyl] 4-methylbenzenesulfonate
CID 127045883
(2-Propan-2-ylphenyl) 4-(butanoylamino)benzenesulfonate
CID 145986970
[4-(Cycloheptanecarbonylamino)phenyl] 4-methylbenzenesulfonate
CID 155522133
[4-(Cyclohexanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155532639
[4-(Cyclohexanecarbonylamino)phenyl] 4-tert-butylbenzenesulfonate
CID 155538277
[4-(Cycloheptanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155541761
[4-(Cyclopentanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155560593
[4-(Cyclooctanecarbonylamino)phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 155563065

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of (4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate (CID 2269538) is (4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for (4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for (4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate is CC(=O)Nc1ccc(OS(=O)(=O)c2c(C)cc(C)cc2C)cc1.
What is the InChIKey of (4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate?
The InChIKey is VTPFWASNUARPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11-9-12(2)17(13(3)10-11)23(20,21)22-16-7-5-15(6-8-16)18-14(4)19/h5-10H,1-4H3,(H,18,19).
What are the key properties of (4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate?
(4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate has a molecular weight of 333.41 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 2269538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).