2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid

C14H12N2O6S — CID 69066953

IUPAC2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCS(=O)(=O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H12N2O6S/c17-14(18)12-4-2-1-3-10(12)7-8-23(21,22)13-6-5-11(9-15-13)16(19)20/h1-6,9H,7-8H2,(H,17,18)
InChIKeyCGDKSWBSQCQMHX-UHFFFAOYSA-N
MW336.33 g/mol
LogP1.70
Rot. Bonds6

About 2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid

2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid (PubChem CID 69066953) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid
PubChem CID69066953
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid
SMILESO=C(O)c1ccccc1CCS(=O)(=O)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H12N2O6S/c17-14(18)12-4-2-1-3-10(12)7-8-23(21,22)13-6-5-11(9-15-13)16(19)20/h1-6,9H,7-8H2,(H,17,18)
InChIKeyCGDKSWBSQCQMHX-UHFFFAOYSA-N
XLogP1.70
TPSA127.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 51.70
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-[(5-nitro-2-pyridinyl)sulfonyl]ethyl benzoate
CID 11522870
5-[(5-nitro-2-pyridinyl)sulfonyl]pentanoic acid
CID 69065694
2-(benzenesulfonyl)-5-nitropyridine
CID 1477595
2-[2-(3-nitrophenyl)ethyl]benzoic acid
CID 16640728
2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid
CID 81311809
2-(carboxymethyl)-4-nitrobenzoic acid
CID 7172025
5-nitro-2-propan-2-ylsulfonylpyridine
CID 23537091
N-(5-nitro-2-pyridinyl)-2,2-diphenylacetamide
CID 2867447
5-nitro-2-(3-phenylpropyl)benzoic acid
CID 101383859
5-nitro-2-[(5-nitro-2-pyridinyl)disulfanyl]pyridine;2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 160995517
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid (CID 69066953) is 2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid is O=C(O)c1ccccc1CCS(=O)(=O)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid?
The InChIKey is CGDKSWBSQCQMHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c17-14(18)12-4-2-1-3-10(12)7-8-23(21,22)13-6-5-11(9-15-13)16(19)20/h1-6,9H,7-8H2,(H,17,18).
What are the key properties of 2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid?
2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid has a molecular weight of 336.33 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-nitro-2-pyridinyl)sulfonyl]ethyl]benzoic acid is sourced from PubChem (CID 69066953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).