(3-nitro-4-pyridinyl) 2-phenylethanesulfonate

C13H12N2O5S — CID 51063154

IUPAC(3-nitro-4-pyridinyl) 2-phenylethanesulfonate
SMILESO=[N+]([O-])c1cnccc1OS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H12N2O5S/c16-15(17)12-10-14-8-6-13(12)20-21(18,19)9-7-11-4-2-1-3-5-11/h1-6,8,10H,7,9H2
InChIKeyXLIFTUHZCOHLCK-UHFFFAOYSA-N
MW308.31 g/mol
LogP1.94
Rot. Bonds6

About (3-nitro-4-pyridinyl) 2-phenylethanesulfonate

(3-nitro-4-pyridinyl) 2-phenylethanesulfonate (PubChem CID 51063154) has the molecular formula C13H12N2O5S and a molecular weight of 308.31 g/mol. Its IUPAC name is (3-nitro-4-pyridinyl) 2-phenylethanesulfonate.

Molecular Properties

Compound Name(3-nitro-4-pyridinyl) 2-phenylethanesulfonate
PubChem CID51063154
Molecular FormulaC13H12N2O5S
Molecular Weight308.31 g/mol
Exact Mass308.05
IUPAC Name(3-nitro-4-pyridinyl) 2-phenylethanesulfonate
SMILESO=[N+]([O-])c1cnccc1OS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H12N2O5S/c16-15(17)12-10-14-8-6-13(12)20-21(18,19)9-7-11-4-2-1-3-5-11/h1-6,8,10H,7,9H2
InChIKeyXLIFTUHZCOHLCK-UHFFFAOYSA-N
XLogP1.94
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]ethanol
CID 107709588
(2-nitrophenyl) phenylmethanesulfonate
CID 71444611
2-[4-[(3-nitro-4-pyridinyl)oxy]phenyl]acetic acid
CID 61395522
methoxymethane;4-methoxy-3-nitropyridine
CID 155689380
(4-phenoxyphenyl) 2-phenylethanesulfonate
CID 4012285
N,N-dibenzyl-3-nitropyridin-4-amine
CID 69170535
[2-[(3-nitro-4-pyridinyl)oxy]phenyl]methanol
CID 107713386
3-nitro-4-prop-2-ynoxypyridine
CID 164662733
[4-[(4-benzylsulfonyloxy-3-nitrophenyl)methyl]-2-nitrophenyl] phenylmethanesulfonate
CID 177309938
4-(2-tert-butylphenoxy)-3-nitropyridine
CID 59857443
3-nitro-4-(oxetan-3-yloxy)pyridine
CID 90409320
2-(3-nitro-4-pyridinyl)-3-phenylpropanoic acid
CID 104571521

Frequently Asked Questions

What is the IUPAC name of (3-nitro-4-pyridinyl) 2-phenylethanesulfonate?
The IUPAC name of (3-nitro-4-pyridinyl) 2-phenylethanesulfonate (CID 51063154) is (3-nitro-4-pyridinyl) 2-phenylethanesulfonate.
What is the SMILES notation for (3-nitro-4-pyridinyl) 2-phenylethanesulfonate?
The canonical SMILES for (3-nitro-4-pyridinyl) 2-phenylethanesulfonate is O=[N+]([O-])c1cnccc1OS(=O)(=O)CCc1ccccc1.
What is the InChIKey of (3-nitro-4-pyridinyl) 2-phenylethanesulfonate?
The InChIKey is XLIFTUHZCOHLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S/c16-15(17)12-10-14-8-6-13(12)20-21(18,19)9-7-11-4-2-1-3-5-11/h1-6,8,10H,7,9H2.
What are the key properties of (3-nitro-4-pyridinyl) 2-phenylethanesulfonate?
(3-nitro-4-pyridinyl) 2-phenylethanesulfonate has a molecular weight of 308.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-4-pyridinyl) 2-phenylethanesulfonate is sourced from PubChem (CID 51063154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).