1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid

C13H20F2O3S — CID 123591688

IUPAC1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid
SMILESCC12CC3CC(C1)CC(CC(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C13H20F2O3S/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)8-13(14,15)19(16,17)18/h9-10H,2-8H2,1H3,(H,16,17,18)
InChIKeyWIHHTGGBSTYPHZ-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.46
Rot. Bonds3

About 1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid

1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid (PubChem CID 123591688) has the molecular formula C13H20F2O3S and a molecular weight of 294.36 g/mol. Its IUPAC name is 1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid
PubChem CID123591688
Molecular FormulaC13H20F2O3S
Molecular Weight294.36 g/mol
Exact Mass294.11
IUPAC Name1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid
SMILESCC12CC3CC(C1)CC(CC(F)(F)S(=O)(=O)O)(C3)C2
InChIInChI=1S/C13H20F2O3S/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)8-13(14,15)19(16,17)18/h9-10H,2-8H2,1H3,(H,16,17,18)
InChIKeyWIHHTGGBSTYPHZ-UHFFFAOYSA-N
XLogP3.46
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-cyclopropyl-1-adamantyl)-1,1-difluoroethanesulfonic acid
CID 88917244
2-(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)-1,1-difluoroethanesulfonic acid
CID 123299076
2-(3-methyl-1-adamantyl)acetate
CID 5175229
(3-methyl-1-adamantyl)methanethiol
CID 91806704
2-[(3,5-dimethyl-1-adamantyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 58021599
3-(2-fluoro-2-methylbutyl)adamantan-1-ol
CID 58761451
1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid
CID 147136377
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
4-[2-[(5S,7R)-3-methyl-1-adamantyl]acetyl]benzoic acid
CID 102121116
difluoro-[(3-hydroxy-1-adamantyl)methoxy]methanesulfonic acid
CID 123877041
2-(1-adamantyl)-1-fluoro-1-propanoyloxyethanesulfonic acid
CID 139293242
1,1,1,3,3,3-hexafluoro-2-(3-methyl-1-adamantyl)propan-2-ol
CID 59460064

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid (CID 123591688) is 1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid is CC12CC3CC(C1)CC(CC(F)(F)S(=O)(=O)O)(C3)C2.
What is the InChIKey of 1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid?
The InChIKey is WIHHTGGBSTYPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O3S/c1-11-3-9-2-10(4-11)6-12(5-9,7-11)8-13(14,15)19(16,17)18/h9-10H,2-8H2,1H3,(H,16,17,18).
What are the key properties of 1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid?
1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid has a molecular weight of 294.36 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(3-methyl-1-adamantyl)ethanesulfonic acid is sourced from PubChem (CID 123591688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).