(4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate

C18H21NO4S — CID 31390719

IUPAC(4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1
InChIInChI=1S/C18H21NO4S/c1-11-10-12(2)14(4)18(13(11)3)24(21,22)23-17-8-6-16(7-9-17)19-15(5)20/h6-10H,1-5H3,(H,19,20)
InChIKeyOFPZKBOQKQRHCP-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.65
Rot. Bonds4

About (4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate

(4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate (PubChem CID 31390719) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate.

Molecular Properties

Compound Name(4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate
PubChem CID31390719
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate
SMILESCC(=O)Nc1ccc(OS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1
InChIInChI=1S/C18H21NO4S/c1-11-10-12(2)14(4)18(13(11)3)24(21,22)23-17-8-6-16(7-9-17)19-15(5)20/h6-10H,1-5H3,(H,19,20)
InChIKeyOFPZKBOQKQRHCP-UHFFFAOYSA-N
XLogP3.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 53.65
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

(3,4-difluorophenyl) 5-acetamido-2-methylbenzenesulfonate
CID 39794864
(4-acetamidophenyl) 2-methyl-4-(2-oxopyrrolidin-1-yl)benzenesulfonate
CID 52769081
[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536793
N-(4-methoxyphenyl)acetamide;sulfuryl dichloride
CID 88785543
(4-acetamidophenyl) 3,4-dichloro-2-methoxybenzenesulfonate
CID 39845744
[4-(phenylcarbamoylamino)phenyl] 2-methylbenzenesulfonate
CID 170308817
bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-acetamidophenyl) 1,1,2,2-tetrafluoro-2-(trichloromethoxy)ethanesulfonate
CID 3356438
[4-[[4-[4-[4-[4-[[4-(4-methylphenyl)sulfonyloxyphenyl]carbamoylamino]phenoxy]sulfonylphenyl]phenyl]sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 155659696
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
N-[4-(2,4,6-trimethylphenyl)sulfonylphenyl]acetamide tetrafluoroborate
CID 44888751
4-(2,4,6-trimethylphenyl)sulfonyloxybenzoic acid
CID 45464558

Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate?
The IUPAC name of (4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate (CID 31390719) is (4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate.
What is the SMILES notation for (4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate?
The canonical SMILES for (4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate is CC(=O)Nc1ccc(OS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1.
What is the InChIKey of (4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate?
The InChIKey is OFPZKBOQKQRHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-11-10-12(2)14(4)18(13(11)3)24(21,22)23-17-8-6-16(7-9-17)19-15(5)20/h6-10H,1-5H3,(H,19,20).
What are the key properties of (4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate?
(4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate has a molecular weight of 347.44 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 2,3,5,6-tetramethylbenzenesulfonate is sourced from PubChem (CID 31390719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).