2-(1-adamantyl)-2,2-difluoroethanesulfonate

C12H17F2O3S- — CID 155764726

IUPAC2-(1-adamantyl)-2,2-difluoroethanesulfonate
SMILESO=S(=O)([O-])CC(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2O3S/c13-12(14,7-18(15,16)17)11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,15,16,17)/p-1
InChIKeyKQAFZLVZVOGEJX-UHFFFAOYSA-M
MW279.33 g/mol
LogP2.38
Rot. Bonds3

About 2-(1-adamantyl)-2,2-difluoroethanesulfonate

2-(1-adamantyl)-2,2-difluoroethanesulfonate (PubChem CID 155764726) has the molecular formula C12H17F2O3S- and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-(1-adamantyl)-2,2-difluoroethanesulfonate.

Molecular Properties

Compound Name2-(1-adamantyl)-2,2-difluoroethanesulfonate
PubChem CID155764726
Molecular FormulaC12H17F2O3S-
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2-(1-adamantyl)-2,2-difluoroethanesulfonate
SMILESO=S(=O)([O-])CC(F)(F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2O3S/c13-12(14,7-18(15,16)17)11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,15,16,17)/p-1
InChIKeyKQAFZLVZVOGEJX-UHFFFAOYSA-M
XLogP2.38
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-Adamantylmethylsulfonic acid
CID 88865238
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-2,2-difluoroethanesulfonate?
The IUPAC name of 2-(1-adamantyl)-2,2-difluoroethanesulfonate (CID 155764726) is 2-(1-adamantyl)-2,2-difluoroethanesulfonate.
What is the SMILES notation for 2-(1-adamantyl)-2,2-difluoroethanesulfonate?
The canonical SMILES for 2-(1-adamantyl)-2,2-difluoroethanesulfonate is O=S(=O)([O-])CC(F)(F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-2,2-difluoroethanesulfonate?
The InChIKey is KQAFZLVZVOGEJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18F2O3S/c13-12(14,7-18(15,16)17)11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,15,16,17)/p-1.
What are the key properties of 2-(1-adamantyl)-2,2-difluoroethanesulfonate?
2-(1-adamantyl)-2,2-difluoroethanesulfonate has a molecular weight of 279.33 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-2,2-difluoroethanesulfonate is sourced from PubChem (CID 155764726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).