2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide

C22H20N2O9S — CID 11329271

IUPAC2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
SMILESCC(=O)Oc1ccccc1C(=O)O.CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIInChI=1S/C13H12N2O5S.C9H8O4/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-9,14H,1H3;2-5H,1H3,(H,11,12)
InChIKeyBINWRRXLPWDQEI-UHFFFAOYSA-N
MW488.47 g/mol
LogP4.07
Rot. Bonds7

About 2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide

2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide (PubChem CID 11329271) has the molecular formula C22H20N2O9S and a molecular weight of 488.47 g/mol. Its IUPAC name is 2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide.

Molecular Properties

Compound Name2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
PubChem CID11329271
Molecular FormulaC22H20N2O9S
Molecular Weight488.47 g/mol
Exact Mass488.09
IUPAC Name2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
SMILESCC(=O)Oc1ccccc1C(=O)O.CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIInChI=1S/C13H12N2O5S.C9H8O4/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-9,14H,1H3;2-5H,1H3,(H,11,12)
InChIKeyBINWRRXLPWDQEI-UHFFFAOYSA-N
XLogP4.07
TPSA162.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

potassium N-(4-nitro-2-phenoxyphenyl)methanesulfonamide
CID 23696305
N-(4-nitro-2-phenoxyphenyl)sulfamoyl iodide
CID 142985344
N-methyl-4-nitro-2-phenoxyaniline
CID 149465718
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
2-(4-nitrophenoxy)benzoic acid
CID 139059188
[2-((1,2,3,4,5,6-13C6)cyclohexatrienyloxy)-4-nitrophenyl]-phenylmethanone
CID 71751591
2-chloro-N-[5-(methanesulfonamido)-2-nitro-4-phenoxyphenyl]acetamide
CID 15285981
2-acetyloxybenzoic acid;1,3-dinitrooxypropan-2-yl nitrate
CID 87410519
methanamine;methylsulfonyl-(4-nitro-2-phenoxyphenyl)sulfamic acid
CID 11704440
N-[2-(1-benzothiophen-5-yloxy)-4-nitrophenyl]methanesulfonamide
CID 19073292
potassium;2-acetyloxybenzoic acid;chloride
CID 161210106
2-acetyloxybenzoic acid;ethene
CID 67877309

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide?
The IUPAC name of 2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide (CID 11329271) is 2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide.
What is the SMILES notation for 2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide?
The canonical SMILES for 2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide is CC(=O)Oc1ccccc1C(=O)O.CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1.
What is the InChIKey of 2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide?
The InChIKey is BINWRRXLPWDQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S.C9H8O4/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11;1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-9,14H,1H3;2-5H,1H3,(H,11,12).
What are the key properties of 2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide?
2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide has a molecular weight of 488.47 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybenzoic acid;N-(4-nitro-2-phenoxyphenyl)methanesulfonamide is sourced from PubChem (CID 11329271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).