2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate

C11H15NO7S — CID 18789880

IUPAC2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate
SMILESCOc1cc(CCOS(C)(=O)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H15NO7S/c1-17-10-6-8(4-5-19-20(3,15)16)9(12(13)14)7-11(10)18-2/h6-7H,4-5H2,1-3H3
InChIKeyWHUHNDPDJOELGL-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.13
Rot. Bonds7

About 2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate

2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate (PubChem CID 18789880) has the molecular formula C11H15NO7S and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate
PubChem CID18789880
Molecular FormulaC11H15NO7S
Molecular Weight305.31 g/mol
Exact Mass305.06
IUPAC Name2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate
SMILESCOc1cc(CCOS(C)(=O)=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H15NO7S/c1-17-10-6-8(4-5-19-20(3,15)16)9(12(13)14)7-11(10)18-2/h6-7H,4-5H2,1-3H3
InChIKeyWHUHNDPDJOELGL-UHFFFAOYSA-N
XLogP1.13
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.13
H-Bond Donors ≤ 50
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-(chloromethyl)-5-methoxy-4-(2-methylsulfonylethoxy)-2-nitrobenzene
CID 61057806
(4,5-dimethoxy-2-nitrophenyl)methyl-trimethylsilane
CID 14108631
2-(5-ethoxy-4-methoxy-2-nitrophenyl)ethanamine
CID 112720413
2-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-sulfanylbutanoate
CID 163504396
[4-(2-ethylsulfonylethoxy)-5-methoxy-2-nitrophenyl]methanol
CID 43807940
1-(4,5-dimethoxy-2-nitrophenyl)butan-2-one
CID 83008688
4-(4-methoxy-2-nitro-5-propoxyphenyl)butan-2-amine
CID 112720436
chloro 2-(4,5-dimethoxy-2-nitrophenyl)acetate
CID 66825141
2-(5-chloro-2-methoxyphenyl)ethyl methanesulfonate
CID 118084157
sodium (4,5-dimethoxy-2-nitrophenyl)methoxymethanone
CID 155726894
(4,5-dimethoxy-2-nitrophenyl)methyl carbamoperoxoate
CID 155576632
2-[[4-(bromomethyl)-2-methoxy-5-nitrophenoxy]methyl]pyrimidine
CID 62699573

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate?
The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate (CID 18789880) is 2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate is COc1cc(CCOS(C)(=O)=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate?
The InChIKey is WHUHNDPDJOELGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO7S/c1-17-10-6-8(4-5-19-20(3,15)16)9(12(13)14)7-11(10)18-2/h6-7H,4-5H2,1-3H3.
What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate?
2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate has a molecular weight of 305.31 g/mol, XLogP of 1.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitrophenyl)ethyl methanesulfonate is sourced from PubChem (CID 18789880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).