2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

C13H22F2O5S — CID 88910505

IUPAC2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1(COC(=O)C(F)(F)S(=O)(=O)O)CCC(C(C)(C)C)C1
InChIInChI=1S/C13H22F2O5S/c1-11(2,3)9-5-6-12(4,7-9)8-20-10(16)13(14,15)21(17,18)19/h9H,5-8H2,1-4H3,(H,17,18,19)
InChIKeyNNXDWXLCCGECKX-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.86
Rot. Bonds4

About 2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid

2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (PubChem CID 88910505) has the molecular formula C13H22F2O5S and a molecular weight of 328.38 g/mol. Its IUPAC name is 2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
PubChem CID88910505
Molecular FormulaC13H22F2O5S
Molecular Weight328.38 g/mol
Exact Mass328.12
IUPAC Name2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid
SMILESCC1(COC(=O)C(F)(F)S(=O)(=O)O)CCC(C(C)(C)C)C1
InChIInChI=1S/C13H22F2O5S/c1-11(2,3)9-5-6-12(4,7-9)8-20-10(16)13(14,15)21(17,18)19/h9H,5-8H2,1-4H3,(H,17,18,19)
InChIKeyNNXDWXLCCGECKX-UHFFFAOYSA-N
XLogP2.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic 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 2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The IUPAC name of 2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid (CID 88910505) is 2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid.
What is the SMILES notation for 2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The canonical SMILES for 2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is CC1(COC(=O)C(F)(F)S(=O)(=O)O)CCC(C(C)(C)C)C1.
What is the InChIKey of 2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
The InChIKey is NNXDWXLCCGECKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2O5S/c1-11(2,3)9-5-6-12(4,7-9)8-20-10(16)13(14,15)21(17,18)19/h9H,5-8H2,1-4H3,(H,17,18,19).
What are the key properties of 2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid?
2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid has a molecular weight of 328.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butyl-1-methylcyclopentyl)methoxy]-1,1-difluoro-2-oxoethanesulfonic acid is sourced from PubChem (CID 88910505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).