1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid

C12H20F2O6S — CID 89338008

IUPAC1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid
SMILESCC1(CO)CCC(COC(=O)C(F)(F)S(=O)(=O)O)C1(C)C
InChIInChI=1S/C12H20F2O6S/c1-10(2)8(4-5-11(10,3)7-15)6-20-9(16)12(13,14)21(17,18)19/h8,15H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyDOMZFHUOPUYNBV-UHFFFAOYSA-N
MW330.35 g/mol
LogP1.45
Rot. Bonds5

About 1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid

1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid (PubChem CID 89338008) has the molecular formula C12H20F2O6S and a molecular weight of 330.35 g/mol. Its IUPAC name is 1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid
PubChem CID89338008
Molecular FormulaC12H20F2O6S
Molecular Weight330.35 g/mol
Exact Mass330.09
IUPAC Name1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid
SMILESCC1(CO)CCC(COC(=O)C(F)(F)S(=O)(=O)O)C1(C)C
InChIInChI=1S/C12H20F2O6S/c1-10(2)8(4-5-11(10,3)7-15)6-20-9(16)12(13,14)21(17,18)19/h8,15H,4-7H2,1-3H3,(H,17,18,19)
InChIKeyDOMZFHUOPUYNBV-UHFFFAOYSA-N
XLogP1.45
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid (CID 89338008) is 1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid is CC1(CO)CCC(COC(=O)C(F)(F)S(=O)(=O)O)C1(C)C.
What is the InChIKey of 1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid?
The InChIKey is DOMZFHUOPUYNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O6S/c1-10(2)8(4-5-11(10,3)7-15)6-20-9(16)12(13,14)21(17,18)19/h8,15H,4-7H2,1-3H3,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid?
1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid has a molecular weight of 330.35 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-[[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methoxy]-2-oxoethanesulfonic acid is sourced from PubChem (CID 89338008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).