2-(2-methoxy-4-nitrophenyl)sulfonylethanol

C9H11NO6S — CID 172600359

IUPAC2-(2-methoxy-4-nitrophenyl)sulfonylethanol
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)CCO
InChIInChI=1S/C9H11NO6S/c1-16-8-6-7(10(12)13)2-3-9(8)17(14,15)5-4-11/h2-3,6,11H,4-5H2,1H3
InChIKeyARCYPRJEZFWGDJ-UHFFFAOYSA-N
MW261.25 g/mol
LogP0.37
Rot. Bonds5

About 2-(2-methoxy-4-nitrophenyl)sulfonylethanol

2-(2-methoxy-4-nitrophenyl)sulfonylethanol (PubChem CID 172600359) has the molecular formula C9H11NO6S and a molecular weight of 261.25 g/mol. Its IUPAC name is 2-(2-methoxy-4-nitrophenyl)sulfonylethanol.

Molecular Properties

Compound Name2-(2-methoxy-4-nitrophenyl)sulfonylethanol
PubChem CID172600359
Molecular FormulaC9H11NO6S
Molecular Weight261.25 g/mol
Exact Mass261.03
IUPAC Name2-(2-methoxy-4-nitrophenyl)sulfonylethanol
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)CCO
InChIInChI=1S/C9H11NO6S/c1-16-8-6-7(10(12)13)2-3-9(8)17(14,15)5-4-11/h2-3,6,11H,4-5H2,1H3
InChIKeyARCYPRJEZFWGDJ-UHFFFAOYSA-N
XLogP0.37
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 50.37
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

N-(5-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 107319404
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 43501815
N-(2-chloroprop-2-enyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 113238992
N-(4-hydroxy-3-methylbutan-2-yl)-2-methoxy-4-nitrobenzenesulfonamide
CID 115754770
(2S)-2-[(2-methoxy-4-nitrophenyl)sulfonylamino]propanoic acid
CID 61132115
N-(2-hydroxy-2-methylbutyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 65113305
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
N-(2-amino-2-methylpropyl)-2-methoxy-4-nitrobenzenesulfonamide;hydrochloride
CID 119988044
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
N-(azetidin-3-yl)-2-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 66185246
N-(2-hydroxypentyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 115754448
6-[(2-methoxy-4-nitrophenyl)sulfonylamino]hexanoic acid
CID 13192117

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-4-nitrophenyl)sulfonylethanol?
The IUPAC name of 2-(2-methoxy-4-nitrophenyl)sulfonylethanol (CID 172600359) is 2-(2-methoxy-4-nitrophenyl)sulfonylethanol.
What is the SMILES notation for 2-(2-methoxy-4-nitrophenyl)sulfonylethanol?
The canonical SMILES for 2-(2-methoxy-4-nitrophenyl)sulfonylethanol is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)CCO.
What is the InChIKey of 2-(2-methoxy-4-nitrophenyl)sulfonylethanol?
The InChIKey is ARCYPRJEZFWGDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO6S/c1-16-8-6-7(10(12)13)2-3-9(8)17(14,15)5-4-11/h2-3,6,11H,4-5H2,1H3.
What are the key properties of 2-(2-methoxy-4-nitrophenyl)sulfonylethanol?
2-(2-methoxy-4-nitrophenyl)sulfonylethanol has a molecular weight of 261.25 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-4-nitrophenyl)sulfonylethanol is sourced from PubChem (CID 172600359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).