1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid

C13H18F2O6S — CID 88594309

IUPAC1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C12CC3COC(CC(C3)C1)C2
InChIInChI=1S/C13H18F2O6S/c14-13(15,22(17,18)19)7-21-11(16)12-3-8-1-9(4-12)6-20-10(2-8)5-12/h8-10H,1-7H2,(H,17,18,19)
InChIKeyLIEWVTQPGHLCTP-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.61
Rot. Bonds4

About 1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid

1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid (PubChem CID 88594309) has the molecular formula C13H18F2O6S and a molecular weight of 340.34 g/mol. Its IUPAC name is 1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid
PubChem CID88594309
Molecular FormulaC13H18F2O6S
Molecular Weight340.34 g/mol
Exact Mass340.08
IUPAC Name1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C12CC3COC(CC(C3)C1)C2
InChIInChI=1S/C13H18F2O6S/c14-13(15,22(17,18)19)7-21-11(16)12-3-8-1-9(4-12)6-20-10(2-8)5-12/h8-10H,1-7H2,(H,17,18,19)
InChIKeyLIEWVTQPGHLCTP-UHFFFAOYSA-N
XLogP1.61
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
2-[4-(adamantane-1-carbonyloxymethyl)spiro[1,3-dioxolane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118910579
2-[5,5-bis[(2,2,2-trifluoroacetyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118265137
1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 130312904
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-1-carbonyloxy)ethanesulfonic acid
CID 162575422
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid
CID 139555906
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 161498247
(2-bromo-2,2-difluoroethyl) adamantane-1-carboxylate
CID 59185161
2-[5,5-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]spiro[1,3-dioxane-2,4'-adamantane]-1'-carbonyl]oxy-1,1-difluoroethanesulfonic acid
CID 118910564
[2-(2,5-dihydroxypyrrol-1-yl)oxysulfonyl-2,2-difluoroethyl] adamantane-1-carboxylate
CID 91242505
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
2-[2,2-bis[(3-hydroxyadamantane-1-carbonyl)oxymethyl]butanoyloxy]-1,1-difluoroethanesulfonic acid
CID 89418738

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid (CID 88594309) is 1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C12CC3COC(CC(C3)C1)C2.
What is the InChIKey of 1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid?
The InChIKey is LIEWVTQPGHLCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O6S/c14-13(15,22(17,18)19)7-21-11(16)12-3-8-1-9(4-12)6-20-10(2-8)5-12/h8-10H,1-7H2,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid?
1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid has a molecular weight of 340.34 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid is sourced from PubChem (CID 88594309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).