2-(1-adamantyl)-1,1-difluoroethanesulfinic acid

C12H18F2O2S — CID 68787321

IUPAC2-(1-adamantyl)-1,1-difluoroethanesulfinic acid
SMILESO=S(O)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2O2S/c13-12(14,17(15)16)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,15,16)
InChIKeyGXSYUBUQUHPKRZ-UHFFFAOYSA-N
MW264.34 g/mol
LogP3.41
Rot. Bonds3

About 2-(1-adamantyl)-1,1-difluoroethanesulfinic acid

2-(1-adamantyl)-1,1-difluoroethanesulfinic acid (PubChem CID 68787321) has the molecular formula C12H18F2O2S and a molecular weight of 264.34 g/mol. Its IUPAC name is 2-(1-adamantyl)-1,1-difluoroethanesulfinic acid.

Molecular Properties

Compound Name2-(1-adamantyl)-1,1-difluoroethanesulfinic acid
PubChem CID68787321
Molecular FormulaC12H18F2O2S
Molecular Weight264.34 g/mol
Exact Mass264.10
IUPAC Name2-(1-adamantyl)-1,1-difluoroethanesulfinic acid
SMILESO=S(O)C(F)(F)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H18F2O2S/c13-12(14,17(15)16)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,15,16)
InChIKeyGXSYUBUQUHPKRZ-UHFFFAOYSA-N
XLogP3.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Adamantylmethylsulfonic acid
CID 88865238
1-Adamantyl(difluoro)methanesulfonic acid
CID 23082464
2-(1-Adamantyl)-1,1-difluoroethanesulfonic acid
CID 23082466
2-(2-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonic acid
CID 23082468
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
2-(1-Adamantyl)-1,1-difluoroethanesulfonate
CID 59471131
1-Adamantyl(difluoro)methanesulfonate
CID 59660378
2-(1-Adamantyl)-1,1,2,2-tetrafluoroethanesulfonate
CID 59850789

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfinic acid?
The IUPAC name of 2-(1-adamantyl)-1,1-difluoroethanesulfinic acid (CID 68787321) is 2-(1-adamantyl)-1,1-difluoroethanesulfinic acid.
What is the SMILES notation for 2-(1-adamantyl)-1,1-difluoroethanesulfinic acid?
The canonical SMILES for 2-(1-adamantyl)-1,1-difluoroethanesulfinic acid is O=S(O)C(F)(F)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-1,1-difluoroethanesulfinic acid?
The InChIKey is GXSYUBUQUHPKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O2S/c13-12(14,17(15)16)7-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-7H2,(H,15,16).
What are the key properties of 2-(1-adamantyl)-1,1-difluoroethanesulfinic acid?
2-(1-adamantyl)-1,1-difluoroethanesulfinic acid has a molecular weight of 264.34 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1,1-difluoroethanesulfinic acid is sourced from PubChem (CID 68787321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).