(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate

C16H17NO4S — CID 26947585

IUPAC(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H17NO4S/c1-11-8-9-14(10-12(11)2)22(19,20)21-16-7-5-4-6-15(16)17-13(3)18/h4-10H,1-3H3,(H,17,18)
InChIKeyWEFUXAPXUCSSKD-UHFFFAOYSA-N
MW319.38 g/mol
LogP3.03
Rot. Bonds4

About (2-acetamidophenyl) 3,4-dimethylbenzenesulfonate

(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate (PubChem CID 26947585) has the molecular formula C16H17NO4S and a molecular weight of 319.38 g/mol. Its IUPAC name is (2-acetamidophenyl) 3,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
PubChem CID26947585
Molecular FormulaC16H17NO4S
Molecular Weight319.38 g/mol
Exact Mass319.09
IUPAC Name(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C16H17NO4S/c1-11-8-9-14(10-12(11)2)22(19,20)21-16-7-5-4-6-15(16)17-13(3)18/h4-10H,1-3H3,(H,17,18)
InChIKeyWEFUXAPXUCSSKD-UHFFFAOYSA-N
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 53.03
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

(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
CID 39845763
(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate
CID 37477531
[4-[[2-(3,4-dimethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 3,4-dimethylbenzenesulfonate
CID 154975469
(2-acetamidophenyl) 3,4-difluorobenzenesulfonate
CID 26947578
(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
(2-acetamidophenyl) 4-nitrobenzenesulfonate
CID 26947571
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 174187595
(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate
CID 7938070
(2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate
CID 39792121
[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536816
(2-acetamidophenyl) hypochlorite
CID 150463309

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl) 3,4-dimethylbenzenesulfonate?
The IUPAC name of (2-acetamidophenyl) 3,4-dimethylbenzenesulfonate (CID 26947585) is (2-acetamidophenyl) 3,4-dimethylbenzenesulfonate.
What is the SMILES notation for (2-acetamidophenyl) 3,4-dimethylbenzenesulfonate?
The canonical SMILES for (2-acetamidophenyl) 3,4-dimethylbenzenesulfonate is CC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(C)c(C)c1.
What is the InChIKey of (2-acetamidophenyl) 3,4-dimethylbenzenesulfonate?
The InChIKey is WEFUXAPXUCSSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4S/c1-11-8-9-14(10-12(11)2)22(19,20)21-16-7-5-4-6-15(16)17-13(3)18/h4-10H,1-3H3,(H,17,18).
What are the key properties of (2-acetamidophenyl) 3,4-dimethylbenzenesulfonate?
(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate has a molecular weight of 319.38 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl) 3,4-dimethylbenzenesulfonate is sourced from PubChem (CID 26947585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).