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

C12H17F2O3S- — CID 59471131

IUPAC2-(1-adamantyl)-1,1-difluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2O3S/c13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,15,16,17)/p-1
InChIKeyYTXODUSNZHROFH-UHFFFAOYSA-M
MW279.33 g/mol
LogP2.73
Rot. Bonds3

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

2-(1-adamantyl)-1,1-difluoroethanesulfonate (PubChem CID 59471131) has the molecular formula C12H17F2O3S- and a molecular weight of 279.33 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1-difluoroethanesulfonate.

Molecular Properties

Compound Name2-(1-adamantyl)-1,1-difluoroethanesulfonate
PubChem CID59471131
Molecular FormulaC12H17F2O3S-
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name2-(1-adamantyl)-1,1-difluoroethanesulfonate
SMILESO=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2O3S/c13-12(14,18(15,16)17)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,15,16,17)/p-1
InChIKeyYTXODUSNZHROFH-UHFFFAOYSA-M
XLogP2.73
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 ≤ 52.73
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-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
2-Adamantyl(difluoro)methanesulfonic acid
CID 23082500
2-(2-Adamantyl)-1,1-difluoroethanesulfonic acid
CID 23082524
1-[2,2-Difluoro-2-(trioxidanylsulfanyl)ethyl]adamantane
CID 58021752
Sodium 2-(adamantan-1-yl)-1,1-difluoroethane-1-sulfonate
CID 59471130
1-Adamantyl(difluoro)methanesulfonate
CID 59660378
2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59850789
2-(2-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59850818

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonate (CID 59471131) is 2-(1-adamantyl)-1,1-difluoroethanesulfonate.
What is the SMILES notation for 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The canonical SMILES for 2-(1-adamantyl)-1,1-difluoroethanesulfonate is O=S(=O)([O-])C(F)(F)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1,1-difluoroethanesulfonate?
The InChIKey is YTXODUSNZHROFH-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18F2O3S/c13-12(14,18(15,16)17)7-11-4-8-1-9(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)-1,1-difluoroethanesulfonate?
2-(1-adamantyl)-1,1-difluoroethanesulfonate has a molecular weight of 279.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,1-difluoroethanesulfonate is sourced from PubChem (CID 59471131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).