3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid

C9H11NO6S — CID 166506499

IUPAC3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc(CCCS(=O)(=O)O)c(O)c1
InChIInChI=1S/C9H11NO6S/c11-9-6-8(10(12)13)4-3-7(9)2-1-5-17(14,15)16/h3-4,6,11H,1-2,5H2,(H,14,15,16)
InChIKeyJMWHMNSCYPJLLE-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.12
Rot. Bonds5

About 3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid

3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid (PubChem CID 166506499) has the molecular formula C9H11NO6S and a molecular weight of 261.25 g/mol. Its IUPAC name is 3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid
PubChem CID166506499
Molecular FormulaC9H11NO6S
Molecular Weight261.25 g/mol
Exact Mass261.03
IUPAC Name3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid
SMILESO=[N+]([O-])c1ccc(CCCS(=O)(=O)O)c(O)c1
InChIInChI=1S/C9H11NO6S/c11-9-6-8(10(12)13)4-3-7(9)2-1-5-17(14,15)16/h3-4,6,11H,1-2,5H2,(H,14,15,16)
InChIKeyJMWHMNSCYPJLLE-UHFFFAOYSA-N
XLogP1.12
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-nitro-2-(2-sulfoethyl)phenyl]ethanesulfonic acid
CID 87256026
azane;2-(2-hydroxyethyl)-5-nitrophenol
CID 19911095
2-ethyl-5-nitrophenol
CID 18980077
(2-hydroxy-5-nitrophenyl)methylphosphanium bromide
CID 158775878
5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
2-(aminomethyl)-4-nitrophenol
CID 2115073
6-(4-nitrophenoxy)sulfonylhexane-1-sulfonic acid
CID 172701691
2-[(2-hydroxy-5-nitrophenyl)methoxymethyl]-4-nitrophenol
CID 56975056
1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
CID 140975215
4-[(2,4-dinitrophenyl)methyl]benzenesulfonic acid
CID 23207592
2-(hydroxymethyl)-4-nitrophenol;propane
CID 142101153

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid?
The IUPAC name of 3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid (CID 166506499) is 3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid.
What is the SMILES notation for 3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid?
The canonical SMILES for 3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid is O=[N+]([O-])c1ccc(CCCS(=O)(=O)O)c(O)c1.
What is the InChIKey of 3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid?
The InChIKey is JMWHMNSCYPJLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6S/c11-9-6-8(10(12)13)4-3-7(9)2-1-5-17(14,15)16/h3-4,6,11H,1-2,5H2,(H,14,15,16).
What are the key properties of 3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid?
3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid has a molecular weight of 261.25 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-nitrophenyl)propane-1-sulfonic acid is sourced from PubChem (CID 166506499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).