2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid

C11H13NO7S — CID 63191832

IUPAC2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
SMILESCS(=O)(=O)CCCOc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H13NO7S/c1-20(17,18)6-2-5-19-10-4-3-8(12(15)16)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyWYWLFGPNKVEXKH-UHFFFAOYSA-N
MW303.29 g/mol
LogP1.11
Rot. Bonds7

About 2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid

2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid (PubChem CID 63191832) has the molecular formula C11H13NO7S and a molecular weight of 303.29 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
PubChem CID63191832
Molecular FormulaC11H13NO7S
Molecular Weight303.29 g/mol
Exact Mass303.04
IUPAC Name2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid
SMILESCS(=O)(=O)CCCOc1ccc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C11H13NO7S/c1-20(17,18)6-2-5-19-10-4-3-8(12(15)16)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14)
InChIKeyWYWLFGPNKVEXKH-UHFFFAOYSA-N
XLogP1.11
TPSA123.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 51.11
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

1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone
CID 115774331
5-nitro-2-(2-propylsulfonylethoxy)benzoic acid
CID 106725203
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
5-amino-2-(3-methylsulfonylpropoxy)benzoic acid
CID 55161960
5-chlorosulfonyl-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190979
2-(3-cyanopropoxy)-5-nitrobenzoic acid
CID 43472847
2-(2,2-dimethylpropoxy)-5-nitrobenzoic acid
CID 139678174
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
2-(3-methylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341239
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid?
The IUPAC name of 2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid (CID 63191832) is 2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid?
The canonical SMILES for 2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid is CS(=O)(=O)CCCOc1ccc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid?
The InChIKey is WYWLFGPNKVEXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7S/c1-20(17,18)6-2-5-19-10-4-3-8(12(15)16)7-9(10)11(13)14/h3-4,7H,2,5-6H2,1H3,(H,13,14).
What are the key properties of 2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid?
2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid has a molecular weight of 303.29 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropoxy)-5-nitrobenzoic acid is sourced from PubChem (CID 63191832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).