4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid

C14H22F2O3S — CID 139523830

IUPAC4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22F2O3S/c15-14(16,9-20(17,18)19)2-1-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,1-9H2,(H,17,18,19)
InChIKeyVCYRILXQWXLZSW-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.51
Rot. Bonds5

About 4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid

4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid (PubChem CID 139523830) has the molecular formula C14H22F2O3S and a molecular weight of 308.39 g/mol. Its IUPAC name is 4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid
PubChem CID139523830
Molecular FormulaC14H22F2O3S
Molecular Weight308.39 g/mol
Exact Mass308.13
IUPAC Name4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid
SMILESO=S(=O)(O)CC(F)(F)CCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H22F2O3S/c15-14(16,9-20(17,18)19)2-1-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,1-9H2,(H,17,18,19)
InChIKeyVCYRILXQWXLZSW-UHFFFAOYSA-N
XLogP3.51
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid?
The IUPAC name of 4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid (CID 139523830) is 4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid?
The canonical SMILES for 4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid is O=S(=O)(O)CC(F)(F)CCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid?
The InChIKey is VCYRILXQWXLZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O3S/c15-14(16,9-20(17,18)19)2-1-13-6-10-3-11(7-13)5-12(4-10)8-13/h10-12H,1-9H2,(H,17,18,19).
What are the key properties of 4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid?
4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid has a molecular weight of 308.39 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-adamantyl)-2,2-difluorobutane-1-sulfonic acid is sourced from PubChem (CID 139523830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).