(2-acetamidophenyl) 4-nitrobenzenesulfonate

C14H12N2O6S — CID 26947571

IUPAC(2-acetamidophenyl) 4-nitrobenzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O6S/c1-10(17)15-13-4-2-3-5-14(13)22-23(20,21)12-8-6-11(7-9-12)16(18)19/h2-9H,1H3,(H,15,17)
InChIKeyAPIJVZHHIDHEKG-UHFFFAOYSA-N
MW336.33 g/mol
LogP2.32
Rot. Bonds5

About (2-acetamidophenyl) 4-nitrobenzenesulfonate

(2-acetamidophenyl) 4-nitrobenzenesulfonate (PubChem CID 26947571) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is (2-acetamidophenyl) 4-nitrobenzenesulfonate.

Molecular Properties

Compound Name(2-acetamidophenyl) 4-nitrobenzenesulfonate
PubChem CID26947571
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name(2-acetamidophenyl) 4-nitrobenzenesulfonate
SMILESCC(=O)Nc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12N2O6S/c1-10(17)15-13-4-2-3-5-14(13)22-23(20,21)12-8-6-11(7-9-12)16(18)19/h2-9H,1H3,(H,15,17)
InChIKeyAPIJVZHHIDHEKG-UHFFFAOYSA-N
XLogP2.32
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(2-acetamidophenyl) 4-tert-butylbenzenesulfonate
CID 12936663
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
(2-acetamidophenyl) 3,4-dimethylbenzenesulfonate
CID 26947585
(2-acetamidophenyl) 3,4-difluorobenzenesulfonate
CID 26947578
[2-(4-nitrophenyl)sulfonyloxyphenyl] propanoate
CID 158606265
(2-acetamidophenyl) 4-fluoro-3-methylbenzenesulfonate
CID 39845763
(2-trimethylsilylphenyl) 4-nitrobenzenesulfonate
CID 122380054
(2-acetamidophenyl) 4-ethoxy-3-methylbenzenesulfonate
CID 37477531
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267655
(2-methylphenyl) 4-acetamidobenzenesulfonate
CID 26946393
(2-acetamidophenyl) 2-(trifluoromethyl)benzenesulfonate
CID 7938070

Frequently Asked Questions

What is the IUPAC name of (2-acetamidophenyl) 4-nitrobenzenesulfonate?
The IUPAC name of (2-acetamidophenyl) 4-nitrobenzenesulfonate (CID 26947571) is (2-acetamidophenyl) 4-nitrobenzenesulfonate.
What is the SMILES notation for (2-acetamidophenyl) 4-nitrobenzenesulfonate?
The canonical SMILES for (2-acetamidophenyl) 4-nitrobenzenesulfonate is CC(=O)Nc1ccccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2-acetamidophenyl) 4-nitrobenzenesulfonate?
The InChIKey is APIJVZHHIDHEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c1-10(17)15-13-4-2-3-5-14(13)22-23(20,21)12-8-6-11(7-9-12)16(18)19/h2-9H,1H3,(H,15,17).
What are the key properties of (2-acetamidophenyl) 4-nitrobenzenesulfonate?
(2-acetamidophenyl) 4-nitrobenzenesulfonate has a molecular weight of 336.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetamidophenyl) 4-nitrobenzenesulfonate is sourced from PubChem (CID 26947571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).