5-nitro-2-(2-propylsulfonylethoxy)benzoic acid

C12H15NO7S — CID 106725203

IUPAC5-nitro-2-(2-propylsulfonylethoxy)benzoic acid
SMILESCCCS(=O)(=O)CCOc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15NO7S/c1-2-6-21(18,19)7-5-20-11-4-3-9(13(16)17)8-10(11)12(14)15/h3-4,8H,2,5-7H2,1H3,(H,14,15)
InChIKeyTXMVCVJYTXSNIB-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.50
Rot. Bonds8

About 5-nitro-2-(2-propylsulfonylethoxy)benzoic acid

5-nitro-2-(2-propylsulfonylethoxy)benzoic acid (PubChem CID 106725203) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is 5-nitro-2-(2-propylsulfonylethoxy)benzoic acid.

Molecular Properties

Compound Name5-nitro-2-(2-propylsulfonylethoxy)benzoic acid
PubChem CID106725203
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name5-nitro-2-(2-propylsulfonylethoxy)benzoic acid
SMILESCCCS(=O)(=O)CCOc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C12H15NO7S/c1-2-6-21(18,19)7-5-20-11-4-3-9(13(16)17)8-10(11)12(14)15/h3-4,8H,2,5-7H2,1H3,(H,14,15)
InChIKeyTXMVCVJYTXSNIB-UHFFFAOYSA-N
XLogP1.50
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.50
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'}

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Related Compounds

2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
CID 63191832
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone
CID 115774331
2-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-nitrobenzoic acid
CID 43472834
2-[3-(cyclopropylamino)-3-oxopropoxy]-5-nitrobenzoic acid
CID 62628474
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
[4-(5-nitro-2-pentoxybenzoyl)piperazin-1-yl]-(5-nitro-2-pentoxyphenyl)methanone
CID 3406813
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(2-propylsulfonylethoxy)benzoic acid?
The IUPAC name of 5-nitro-2-(2-propylsulfonylethoxy)benzoic acid (CID 106725203) is 5-nitro-2-(2-propylsulfonylethoxy)benzoic acid.
What is the SMILES notation for 5-nitro-2-(2-propylsulfonylethoxy)benzoic acid?
The canonical SMILES for 5-nitro-2-(2-propylsulfonylethoxy)benzoic acid is CCCS(=O)(=O)CCOc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-nitro-2-(2-propylsulfonylethoxy)benzoic acid?
The InChIKey is TXMVCVJYTXSNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-2-6-21(18,19)7-5-20-11-4-3-9(13(16)17)8-10(11)12(14)15/h3-4,8H,2,5-7H2,1H3,(H,14,15).
What are the key properties of 5-nitro-2-(2-propylsulfonylethoxy)benzoic acid?
5-nitro-2-(2-propylsulfonylethoxy)benzoic acid has a molecular weight of 317.32 g/mol, XLogP of 1.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(2-propylsulfonylethoxy)benzoic acid is sourced from PubChem (CID 106725203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).