[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol

C12H17NO7S — CID 43807940

IUPAC[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
SMILESCCS(=O)(=O)CCOc1cc([N+](=O)[O-])c(CO)cc1OC
InChIInChI=1S/C12H17NO7S/c1-3-21(17,18)5-4-20-12-7-10(13(15)16)9(8-14)6-11(12)19-2/h6-7,14H,3-5,8H2,1-2H3
InChIKeyKNRQQXLOKFREPM-UHFFFAOYSA-N
MW319.34 g/mol
LogP0.91
Rot. Bonds8

About [4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol

[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol (PubChem CID 43807940) has the molecular formula C12H17NO7S and a molecular weight of 319.34 g/mol. Its IUPAC name is [4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
PubChem CID43807940
Molecular FormulaC12H17NO7S
Molecular Weight319.34 g/mol
Exact Mass319.07
IUPAC Name[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
SMILESCCS(=O)(=O)CCOc1cc([N+](=O)[O-])c(CO)cc1OC
InChIInChI=1S/C12H17NO7S/c1-3-21(17,18)5-4-20-12-7-10(13(15)16)9(8-14)6-11(12)19-2/h6-7,14H,3-5,8H2,1-2H3
InChIKeyKNRQQXLOKFREPM-UHFFFAOYSA-N
XLogP0.91
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(4-ethoxy-5-methoxy-2-nitrophenyl)methanol
CID 43311689
[5-methoxy-2-nitro-4-(2-nitroethoxy)phenyl]methanol
CID 139644749
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
(4-hept-6-enoxy-5-methoxy-2-nitrophenyl)methanol
CID 107007463
1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene
CID 61057806
[4-(2-imidazol-1-ylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43311703
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
CID 43311733
N-[(4-methoxy-2-nitro-5-propoxyphenyl)methyl]ethanamine
CID 112720449
(5-methoxy-2-nitro-4-prop-1-enoxyphenyl)methanol
CID 162372482
(5-methoxy-2-nitro-4-pentoxyphenyl)methanamine
CID 43311550
N-[2-(5-ethyl-2-methoxy-4-nitrophenoxy)ethyl]acetamide
CID 71835191
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 62901575

Frequently Asked Questions

What is the IUPAC name of [4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol?
The IUPAC name of [4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol (CID 43807940) is [4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol.
What is the SMILES notation for [4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol?
The canonical SMILES for [4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol is CCS(=O)(=O)CCOc1cc([N+](=O)[O-])c(CO)cc1OC.
What is the InChIKey of [4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol?
The InChIKey is KNRQQXLOKFREPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO7S/c1-3-21(17,18)5-4-20-12-7-10(13(15)16)9(8-14)6-11(12)19-2/h6-7,14H,3-5,8H2,1-2H3.
What are the key properties of [4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol?
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol has a molecular weight of 319.34 g/mol, XLogP of 0.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol is sourced from PubChem (CID 43807940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).