2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride

C12H17F3O2S — CID 134450494

IUPAC2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17F3O2S/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
InChIKeyIHTKMMUYBQPRRO-UHFFFAOYSA-N
MW282.33 g/mol
LogP3.48
Rot. Bonds3

About 2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride

2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride (PubChem CID 134450494) has the molecular formula C12H17F3O2S and a molecular weight of 282.33 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride.

Molecular Properties

Compound Name2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride
PubChem CID134450494
Molecular FormulaC12H17F3O2S
Molecular Weight282.33 g/mol
Exact Mass282.09
IUPAC Name2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride
SMILESO=S(=O)(F)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H17F3O2S/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
InChIKeyIHTKMMUYBQPRRO-UHFFFAOYSA-N
XLogP3.48
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride?
The IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride (CID 134450494) is 2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride.
What is the SMILES notation for 2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride?
The canonical SMILES for 2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride is O=S(=O)(F)C(F)(F)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride?
The InChIKey is IHTKMMUYBQPRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2S/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.
What are the key properties of 2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride?
2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride has a molecular weight of 282.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,1-difluoroethanesulfonyl fluoride is sourced from PubChem (CID 134450494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).