2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate

C23H27F2O7S- — CID 58491441

IUPAC2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESC=Cc1ccc(OC(C)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)cc1
InChIInChI=1S/C23H28F2O7S/c1-3-16-4-6-19(7-5-16)31-15(2)32-22-11-17-8-18(12-22)10-21(9-17,13-22)20(26)30-14-23(24,25)33(27,28)29/h3-7,15,17-18H,1,8-14H2,2H3,(H,27,28,29)/p-1
InChIKeyBHCHNWKZDSBDBL-UHFFFAOYSA-M
MW485.53 g/mol
LogP4.09
Rot. Bonds9

About 2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate

2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate (PubChem CID 58491441) has the molecular formula C23H27F2O7S- and a molecular weight of 485.53 g/mol. Its IUPAC name is 2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
PubChem CID58491441
Molecular FormulaC23H27F2O7S-
Molecular Weight485.53 g/mol
Exact Mass485.15
IUPAC Name2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
SMILESC=Cc1ccc(OC(C)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)cc1
InChIInChI=1S/C23H28F2O7S/c1-3-16-4-6-19(7-5-16)31-15(2)32-22-11-17-8-18(12-22)10-21(9-17,13-22)20(26)30-14-23(24,25)33(27,28)29/h3-7,15,17-18H,1,8-14H2,2H3,(H,27,28,29)/p-1
InChIKeyBHCHNWKZDSBDBL-UHFFFAOYSA-M
XLogP4.09
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The IUPAC name of 2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate (CID 58491441) is 2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate is C=Cc1ccc(OC(C)OC23CC4CC(C2)CC(C(=O)OCC(F)(F)S(=O)(=O)[O-])(C4)C3)cc1.
What is the InChIKey of 2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
The InChIKey is BHCHNWKZDSBDBL-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28F2O7S/c1-3-16-4-6-19(7-5-16)31-15(2)32-22-11-17-8-18(12-22)10-21(9-17,13-22)20(26)30-14-23(24,25)33(27,28)29/h3-7,15,17-18H,1,8-14H2,2H3,(H,27,28,29)/p-1.
What are the key properties of 2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate?
2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate has a molecular weight of 485.53 g/mol, XLogP of 4.09, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-ethenylphenoxy)ethoxy]adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate is sourced from PubChem (CID 58491441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).