sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate

C13H17F2NaO6S — CID 59185153

IUPACsodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.[Na+]
InChIInChI=1S/C13H18F2O6S.Na/c14-13(15,22(18,19)20)7-21-10(16)11-2-8-1-9(3-11)5-12(17,4-8)6-11;/h8-9,17H,1-7H2,(H,18,19,20);/q;+1/p-1
InChIKeyUGBMQOGWORZEGE-UHFFFAOYSA-M
MW362.33 g/mol
LogP-2.00
Rot. Bonds4

About sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate

sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate (PubChem CID 59185153) has the molecular formula C13H17F2NaO6S and a molecular weight of 362.33 g/mol. Its IUPAC name is sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate.

Molecular Properties

Compound Namesodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
PubChem CID59185153
Molecular FormulaC13H17F2NaO6S
Molecular Weight362.33 g/mol
Exact Mass362.06
IUPAC Namesodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate
SMILESO=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.[Na+]
InChIInChI=1S/C13H18F2O6S.Na/c14-13(15,22(18,19)20)7-21-10(16)11-2-8-1-9(3-11)5-12(17,4-8)6-11;/h8-9,17H,1-7H2,(H,18,19,20);/q;+1/p-1
InChIKeyUGBMQOGWORZEGE-UHFFFAOYSA-M
XLogP-2.00
TPSA103.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 5-2.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(adamantane-1-carbonyloxy)adamantane-1-carbonyl]oxy-1,1-difluoroethanesulfonate
CID 156681635
sodium 1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 86678053
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 161498247
(2,2-difluoro-2-sulfanylethyl) 3-hydroxyadamantane-1-carboxylate
CID 148762586
2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89418738
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118910564
sulfane;1,1,2-trifluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonic acid
CID 175782295
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
CID 18283851
1,1-difluoro-2-[[(5S,7R)-3-hydroxy-1-adamantyl]methoxy]-2-oxoethanesulfonate
CID 102054937
1,1,2,2-tetrafluoro-4-[3-(1-hydroxycyclopentyl)adamantane-1-carbonyl]oxybutane-1-sulfonate
CID 162503954

Frequently Asked Questions

What is the IUPAC name of sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate?
The IUPAC name of sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate (CID 59185153) is sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate.
What is the SMILES notation for sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate?
The canonical SMILES for sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate is O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(O)(C3)C1)C2.[Na+].
What is the InChIKey of sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate?
The InChIKey is UGBMQOGWORZEGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18F2O6S.Na/c14-13(15,22(18,19)20)7-21-10(16)11-2-8-1-9(3-11)5-12(17,4-8)6-11;/h8-9,17H,1-7H2,(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate?
sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate has a molecular weight of 362.33 g/mol, XLogP of -2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1,1-difluoro-2-(3-hydroxyadamantane-1-carbonyl)oxyethanesulfonate is sourced from PubChem (CID 59185153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).