(2-acetamidophenyl) 4-tert-butylbenzenesulfonate

C18H21NO4S — CID 12936663

IUPAC(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H21NO4S/c1-13(20)19-16-7-5-6-8-17(16)23-24(21,22)15-11-9-14(10-12-15)18(2,3)4/h5-12H,1-4H3,(H,19,20)
InChIKeyBIDOZDPDILKGAE-UHFFFAOYSA-N
MW347.44 g/mol
LogP3.71
Rot. Bonds4

About (2-acetamidophenyl) 4-tert-butylbenzenesulfonate

(2-acetamidophenyl) 4-tert-butylbenzenesulfonate (PubChem CID 12936663) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is (2-acetamidophenyl) 4-tert-butylbenzenesulfonate.

Molecular Properties

Compound Name(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
PubChem CID12936663
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Name(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H21NO4S/c1-13(20)19-16-7-5-6-8-17(16)23-24(21,22)15-11-9-14(10-12-15)18(2,3)4/h5-12H,1-4H3,(H,19,20)
InChIKeyBIDOZDPDILKGAE-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
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-nitrobenzenesulfonate
CID 26947571
(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
(2-acetamidophenyl) 3,4-difluorobenzenesulfonate
CID 26947578
(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate
CID 7938070
(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
CID 39845763
(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate
CID 37477531
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
(2-acetamidophenyl) 2,5-dichlorothiophene-3-sulfonate
CID 39792121
[2-[[2-(4-ethylphenyl)sulfonyloxyphenyl]carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536816
[2-[(2-butylsulfonyloxyphenyl)carbamoylamino]phenyl] 4-methylbenzenesulfonate
CID 142536666
[2-[[2-(benzenesulfonyloxy)phenyl]carbamoylamino]phenyl] 2,5-dimethylbenzenesulfonate
CID 174187595
(2-acetamidophenyl) hypochlorite
CID 150463309

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl) 4-tert-butylbenzenesulfonate?
The IUPAC name of (2-acetamidophenyl) 4-tert-butylbenzenesulfonate (CID 12936663) is (2-acetamidophenyl) 4-tert-butylbenzenesulfonate.
What is the SMILES notation for (2-acetamidophenyl) 4-tert-butylbenzenesulfonate?
The canonical SMILES for (2-acetamidophenyl) 4-tert-butylbenzenesulfonate is CC(=O)Nc1ccccc1OS(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (2-acetamidophenyl) 4-tert-butylbenzenesulfonate?
The InChIKey is BIDOZDPDILKGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13(20)19-16-7-5-6-8-17(16)23-24(21,22)15-11-9-14(10-12-15)18(2,3)4/h5-12H,1-4H3,(H,19,20).
What are the key properties of (2-acetamidophenyl) 4-tert-butylbenzenesulfonate?
(2-acetamidophenyl) 4-tert-butylbenzenesulfonate has a molecular weight of 347.44 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl) 4-tert-butylbenzenesulfonate is sourced from PubChem (CID 12936663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).