sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate

C15H21F4NaO3S — CID 142711171

IUPACsodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate
SMILESO=S(=O)([O-])C(CCC(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C15H22F4O3S.Na/c16-13(17)15(18,19)2-1-12(23(20,21)22)14-6-9-3-10(7-14)5-11(4-9)8-14;/h9-13H,1-8H2,(H,20,21,22);/q;+1/p-1
InChIKeyADOWPDWXRRIUHV-UHFFFAOYSA-M
MW380.38 g/mol
LogP0.80
Rot. Bonds6

About sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate

sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate (PubChem CID 142711171) has the molecular formula C15H21F4NaO3S and a molecular weight of 380.38 g/mol. Its IUPAC name is sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate.

Molecular Properties

Compound Namesodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate
PubChem CID142711171
Molecular FormulaC15H21F4NaO3S
Molecular Weight380.38 g/mol
Exact Mass380.10
IUPAC Namesodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate
SMILESO=S(=O)([O-])C(CCC(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2.[Na+]
InChIInChI=1S/C15H22F4O3S.Na/c16-13(17)15(18,19)2-1-12(23(20,21)22)14-6-9-3-10(7-14)5-11(4-9)8-14;/h9-13H,1-8H2,(H,20,21,22);/q;+1/p-1
InChIKeyADOWPDWXRRIUHV-UHFFFAOYSA-M
XLogP0.80
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Adamantan-1-yl)methanesulfonyl chloride
CID 84083477
2-(Adamantan-1-yl)ethane-1-sulfonyl chloride
CID 84083481
1-Adamantyl(difluoro)methanesulfonic acid
CID 23082464
2-(1-Adamantyl)-1,1-difluoroethanesulfonic acid
CID 23082466
2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 23082493
N-[2-(1-adamantyl)ethylsulfonyl]-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonamide
CID 58031145
2-(1-Adamantyl)ethylsulfonyl-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanide
CID 58070705
3-(1-Adamantylmethylsulfonyl)-1,1,2,2,3,3-hexafluoropropane-1-sulfonate
CID 58122696
1-(1,1,2,2,3,3-Hexafluorobutylsulfonylmethyl)adamantane
CID 58122744
Sodium 2-(adamantan-1-yl)-1,1-difluoroethane-1-sulfonate
CID 59471130
2-(1-Adamantyl)-1,1-difluoroethanesulfonate
CID 59471131
1-Adamantyl(difluoro)methanesulfonate
CID 59660378

Frequently Asked Questions

What is the IUPAC name of sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate?
The IUPAC name of sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate (CID 142711171) is sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate.
What is the SMILES notation for sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate?
The canonical SMILES for sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate is O=S(=O)([O-])C(CCC(F)(F)C(F)F)C12CC3CC(CC(C3)C1)C2.[Na+].
What is the InChIKey of sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate?
The InChIKey is ADOWPDWXRRIUHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22F4O3S.Na/c16-13(17)15(18,19)2-1-12(23(20,21)22)14-6-9-3-10(7-14)5-11(4-9)8-14;/h9-13H,1-8H2,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate?
sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate has a molecular weight of 380.38 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(1-adamantyl)-4,4,5,5-tetrafluoropentane-1-sulfonate is sourced from PubChem (CID 142711171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).