4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid

C13H15NO6S — CID 151728092

IUPAC4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid
SMILESCCc1cc(S(=O)(=O)C2CCC2)c([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H15NO6S/c1-2-8-6-12(21(19,20)9-4-3-5-9)11(14(17)18)7-10(8)13(15)16/h6-7,9H,2-5H2,1H3,(H,15,16)
InChIKeyRJZQYFYULXHJDK-UHFFFAOYSA-N
MW313.33 g/mol
LogP2.18
Rot. Bonds5

About 4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid

4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid (PubChem CID 151728092) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is 4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid
PubChem CID151728092
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid
SMILESCCc1cc(S(=O)(=O)C2CCC2)c([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C13H15NO6S/c1-2-8-6-12(21(19,20)9-4-3-5-9)11(14(17)18)7-10(8)13(15)16/h6-7,9H,2-5H2,1H3,(H,15,16)
InChIKeyRJZQYFYULXHJDK-UHFFFAOYSA-N
XLogP2.18
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 52.18
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'}

Analyze 4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-cycloheptylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927230
4-cyclopropylsulfonyl-N-(diaminomethylidene)-2-ethyl-5-nitrobenzamide
CID 18927319
4-cyclobutylsulfonyl-2-methyl-N-methylidene-5-nitrobenzamide
CID 174316608
N-(diaminomethylidene)-2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzamide;2-ethyl-4-(2-methylcyclopentyl)sulfonyl-5-nitrobenzoyl chloride
CID 157077664
2-ethyl-4-ethylsulfonyl-5-nitrobenzoyl chloride
CID 140975839
2-ethyl-5-hydroxy-4-nitrobenzoic acid
CID 175023504
4-(benzenesulfonyl)-2-ethyl-5-nitrobenzoyl chloride
CID 18927372
4-cyclohexylsulfonyl-N-(diaminomethylidene)-2-methyl-5-nitrobenzamide;4-cyclohexylsulfonyl-2-methyl-5-nitrobenzoyl chloride
CID 157076910
2-cyano-4-ethyl-5-nitrobenzoic acid
CID 119005455
3-cyclohexylsulfonyl-4-ethylbenzoic acid
CID 43312411
2-ethyl-5-nitro-4-pentan-3-ylsulfonylbenzoyl chloride
CID 140975842
3-ethyl-2,4-dihydroxy-5-nitrobenzoic acid
CID 139932551

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid?
The IUPAC name of 4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid (CID 151728092) is 4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid.
What is the SMILES notation for 4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid?
The canonical SMILES for 4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid is CCc1cc(S(=O)(=O)C2CCC2)c([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid?
The InChIKey is RJZQYFYULXHJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-2-8-6-12(21(19,20)9-4-3-5-9)11(14(17)18)7-10(8)13(15)16/h6-7,9H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid?
4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid has a molecular weight of 313.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutylsulfonyl-2-ethyl-5-nitrobenzoic acid is sourced from PubChem (CID 151728092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).