4-(1-nitroethylsulfonyl)benzoic acid

C9H9NO6S — CID 174728476

IUPAC4-(1-nitroethylsulfonyl)benzoic acid
SMILESCC([N+](=O)[O-])S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9NO6S/c1-6(10(13)14)17(15,16)8-4-2-7(3-5-8)9(11)12/h2-6H,1H3,(H,11,12)
InChIKeyQZFCWZXPROGKPA-UHFFFAOYSA-N
MW259.24 g/mol
LogP0.78
Rot. Bonds4

About 4-(1-nitroethylsulfonyl)benzoic acid

4-(1-nitroethylsulfonyl)benzoic acid (PubChem CID 174728476) has the molecular formula C9H9NO6S and a molecular weight of 259.24 g/mol. Its IUPAC name is 4-(1-nitroethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-(1-nitroethylsulfonyl)benzoic acid
PubChem CID174728476
Molecular FormulaC9H9NO6S
Molecular Weight259.24 g/mol
Exact Mass259.02
IUPAC Name4-(1-nitroethylsulfonyl)benzoic acid
SMILESCC([N+](=O)[O-])S(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H9NO6S/c1-6(10(13)14)17(15,16)8-4-2-7(3-5-8)9(11)12/h2-6H,1H3,(H,11,12)
InChIKeyQZFCWZXPROGKPA-UHFFFAOYSA-N
XLogP0.78
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.24
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(1-nitroethylsulfonyl)benzene
CID 12512634
4-(4-carboxyphenyl)benzoic acid;cerium(3+);trinitrate
CID 175212946
tris(propane-1,2-diol);terephthalic acid
CID 70477156
4-(2-methylpropylsulfamoyl)benzoic acid
CID 611819
ethane-1,1-diol;terephthalic acid
CID 68971815
4-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271840
2-nitro-2-(4-propan-2-ylphenyl)sulfonylacetic acid
CID 58962100
4-methylsulfonylbenzoic acid;1H-pyrrole
CID 175552248
sodium 4-ethoxysulfonylbenzoic acid
CID 54601736
4-(4-carboxyphenyl)sulfonylbenzoic acid;copper
CID 67782249
lithium 4-carboxybenzenesulfonate
CID 175581947
4-(3-methylbutan-2-ylsulfamoyl)benzoic acid
CID 21307132

Frequently Asked Questions

What is the IUPAC name of 4-(1-nitroethylsulfonyl)benzoic acid?
The IUPAC name of 4-(1-nitroethylsulfonyl)benzoic acid (CID 174728476) is 4-(1-nitroethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-(1-nitroethylsulfonyl)benzoic acid?
The canonical SMILES for 4-(1-nitroethylsulfonyl)benzoic acid is CC([N+](=O)[O-])S(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-nitroethylsulfonyl)benzoic acid?
The InChIKey is QZFCWZXPROGKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO6S/c1-6(10(13)14)17(15,16)8-4-2-7(3-5-8)9(11)12/h2-6H,1H3,(H,11,12).
What are the key properties of 4-(1-nitroethylsulfonyl)benzoic acid?
4-(1-nitroethylsulfonyl)benzoic acid has a molecular weight of 259.24 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-nitroethylsulfonyl)benzoic acid is sourced from PubChem (CID 174728476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).