sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate

C26H34BrF4NaO7S — CID 161498247

IUPACsodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)Br)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C13H17BrF2O2.C13H18F2O5S.Na/c14-13(15,16)7-18-11(17)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;/h8-10H,1-7H2;8-10H,1-7H2,(H,17,18,19);/q;;+1/p-1
InChIKeyYEQYPMUURCLZET-UHFFFAOYSA-M
MW669.50 g/mol
LogP2.62
Rot. Bonds7

About sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate

sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate (PubChem CID 161498247) has the molecular formula C26H34BrF4NaO7S and a molecular weight of 669.50 g/mol. Its IUPAC name is sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate.

Molecular Properties

Compound Namesodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
PubChem CID161498247
Molecular FormulaC26H34BrF4NaO7S
Molecular Weight669.50 g/mol
Exact Mass668.10
IUPAC Namesodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
SMILESO=C(OCC(F)(F)Br)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C13H17BrF2O2.C13H18F2O5S.Na/c14-13(15,16)7-18-11(17)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;/h8-10H,1-7H2;8-10H,1-7H2,(H,17,18,19);/q;;+1/p-1
InChIKeyYEQYPMUURCLZET-UHFFFAOYSA-M
XLogP2.62
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500669.50
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
CID 59185153
2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
sodium 2-[2-(adamantane-1-carbonyloxy)ethoxy]-1,1-difluoro-2-oxoethanesulfonate
CID 164579752
[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 91242505
1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid
CID 88594309
[2-(1-adamantylmethoxysulfonylsulfamoyl)-2,2-difluoroethyl] adamantane-1-carboxylate
CID 122661216
2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118910579
2-(2-bromo-2,2-difluoroacetyl)oxyethyl adamantane-1-carboxylate
CID 164579755
2-(adamantane-1-carbonyloxy)-1,1-difluoro-2-oxoethanesulfonate
CID 58581901
(2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate
CID 129302188

Frequently Asked Questions

What is the IUPAC name of sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate?
The IUPAC name of sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate (CID 161498247) is sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate.
What is the SMILES notation for sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate?
The canonical SMILES for sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate is O=C(OCC(F)(F)Br)C12CC3CC(CC(C3)C1)C2.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.[Na+].
What is the InChIKey of sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate?
The InChIKey is YEQYPMUURCLZET-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17BrF2O2.C13H18F2O5S.Na/c14-13(15,16)7-18-11(17)12-4-8-1-9(5-12)3-10(2-8)6-12;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12;/h8-10H,1-7H2;8-10H,1-7H2,(H,17,18,19);/q;;+1/p-1.
What are the key properties of sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate?
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate has a molecular weight of 669.50 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate is sourced from PubChem (CID 161498247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).