2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid

C12H15NO7S — CID 107341226

IUPAC2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
SMILESCCS(=O)(=O)CCCOc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H15NO7S/c1-2-21(18,19)8-4-7-20-10-6-3-5-9(13(16)17)11(10)12(14)15/h3,5-6H,2,4,7-8H2,1H3,(H,14,15)
InChIKeyBRRWPGZHNZZXPJ-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.50
Rot. Bonds8

About 2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid

2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid (PubChem CID 107341226) has the molecular formula C12H15NO7S and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
PubChem CID107341226
Molecular FormulaC12H15NO7S
Molecular Weight317.32 g/mol
Exact Mass317.06
IUPAC Name2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
SMILESCCS(=O)(=O)CCCOc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C12H15NO7S/c1-2-21(18,19)8-4-7-20-10-6-3-5-9(13(16)17)11(10)12(14)15/h3,5-6H,2,4,7-8H2,1H3,(H,14,15)
InChIKeyBRRWPGZHNZZXPJ-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-6-nitrobenzoic acid
CID 107341239
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid
CID 175238425
2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
CID 107341234
2-chloro-6-(2-ethylsulfonylethoxy)benzoic acid
CID 113276812
2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341287
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]-6-nitrobenzoic acid
CID 107341180
2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107341160
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
CID 107341341

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid?
The IUPAC name of 2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid (CID 107341226) is 2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid.
What is the SMILES notation for 2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid?
The canonical SMILES for 2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid is CCS(=O)(=O)CCCOc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid?
The InChIKey is BRRWPGZHNZZXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO7S/c1-2-21(18,19)8-4-7-20-10-6-3-5-9(13(16)17)11(10)12(14)15/h3,5-6H,2,4,7-8H2,1H3,(H,14,15).
What are the key properties of 2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid?
2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic 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 2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid is sourced from PubChem (CID 107341226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).