methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate

C46H71F8NO21S4+4 — CID 162084922

IUPACmethyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate
SMILES[CH2+]OS(=O)(=O)C(F)(F)COCC(O)C1CC2CC1CC2C#N.[CH2+]OS(=O)(=O)C(F)(F)COCC(O)C1CCCC1.[CH2+]OS(=O)(=O)C(F)(F)COCC(O)CCCCCC.[CH2+]OS(=O)(=O)C(F)(F)COCC(O)c1ccc(OC)cc1
InChIInChI=1S/C13H18F2NO5S.C12H15F2O6S.C11H21F2O5S.C10H17F2O5S/c1-20-22(18,19)13(14,15)7-21-6-12(17)11-4-8-2-9(11)3-10(8)5-16;1-18-10-5-3-9(4-6-10)11(15)7-20-8-12(13,14)21(16,17)19-2;1-3-4-5-6-7-10(14)8-18-9-11(12,13)19(15,16)17-2;1-16-18(14,15)10(11,12)7-17-6-9(13)8-4-2-3-5-8/h8-12,17H,1-4,6-7H2;3-6,11,15H,2,7-8H2,1H3;10,14H,2-9H2,1H3;8-9,13H,1-7H2/q4*+1
InChIKeyZCVJFTNXZCNQEX-UHFFFAOYSA-N
MW1254.31 g/mol
LogP6.11
Rot. Bonds33

About methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate

methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate (PubChem CID 162084922) has the molecular formula C46H71F8NO21S4+4 and a molecular weight of 1254.31 g/mol. Its IUPAC name is methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate.

Molecular Properties

Compound Namemethyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate
PubChem CID162084922
Molecular FormulaC46H71F8NO21S4+4
Molecular Weight1254.31 g/mol
Exact Mass1253.33
IUPAC Namemethyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate
SMILES[CH2+]OS(=O)(=O)C(F)(F)COCC(O)C1CC2CC1CC2C#N.[CH2+]OS(=O)(=O)C(F)(F)COCC(O)C1CCCC1.[CH2+]OS(=O)(=O)C(F)(F)COCC(O)CCCCCC.[CH2+]OS(=O)(=O)C(F)(F)COCC(O)c1ccc(OC)cc1
InChIInChI=1S/C13H18F2NO5S.C12H15F2O6S.C11H21F2O5S.C10H17F2O5S/c1-20-22(18,19)13(14,15)7-21-6-12(17)11-4-8-2-9(11)3-10(8)5-16;1-18-10-5-3-9(4-6-10)11(15)7-20-8-12(13,14)21(16,17)19-2;1-3-4-5-6-7-10(14)8-18-9-11(12,13)19(15,16)17-2;1-16-18(14,15)10(11,12)7-17-6-9(13)8-4-2-3-5-8/h8-12,17H,1-4,6-7H2;3-6,11,15H,2,7-8H2,1H3;10,14H,2-9H2,1H3;8-9,13H,1-7H2/q4*+1
InChIKeyZCVJFTNXZCNQEX-UHFFFAOYSA-N
XLogP6.11
TPSA324.34 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001254.31
LogP ≤ 56.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate?
The IUPAC name of methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate (CID 162084922) is methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate.
What is the SMILES notation for methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate?
The canonical SMILES for methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate is [CH2+]OS(=O)(=O)C(F)(F)COCC(O)C1CC2CC1CC2C#N.[CH2+]OS(=O)(=O)C(F)(F)COCC(O)C1CCCC1.[CH2+]OS(=O)(=O)C(F)(F)COCC(O)CCCCCC.[CH2+]OS(=O)(=O)C(F)(F)COCC(O)c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate?
The InChIKey is ZCVJFTNXZCNQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2NO5S.C12H15F2O6S.C11H21F2O5S.C10H17F2O5S/c1-20-22(18,19)13(14,15)7-21-6-12(17)11-4-8-2-9(11)3-10(8)5-16;1-18-10-5-3-9(4-6-10)11(15)7-20-8-12(13,14)21(16,17)19-2;1-3-4-5-6-7-10(14)8-18-9-11(12,13)19(15,16)17-2;1-16-18(14,15)10(11,12)7-17-6-9(13)8-4-2-3-5-8/h8-12,17H,1-4,6-7H2;3-6,11,15H,2,7-8H2,1H3;10,14H,2-9H2,1H3;8-9,13H,1-7H2/q4*+1.
What are the key properties of methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate?
methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate has a molecular weight of 1254.31 g/mol, XLogP of 6.11, 33 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-cyano-2-bicyclo[2.2.1]heptanyl)-2-hydroxyethoxy]-1,1-difluoroethanesulfonate;methyl 2-(2-cyclopentyl-2-hydroxyethoxy)-1,1-difluoroethanesulfonate;methyl 1,1-difluoro-2-[2-hydroxy-2-(4-methoxyphenyl)ethoxy]ethanesulfonate;methyl 1,1-difluoro-2-(2-hydroxyoctoxy)ethanesulfonate is sourced from PubChem (CID 162084922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).