1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid

C13H16F2O5S — CID 139555906

IUPAC1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC4CC(C1)C32C4
InChIInChI=1S/C13H16F2O5S/c14-13(15,21(17,18)19)6-20-10(16)11-4-8-1-7-2-9(5-11)12(8,11)3-7/h7-9H,1-6H2,(H,17,18,19)
InChIKeyKQVRWCFFMRZYIG-UHFFFAOYSA-N
MW322.33 g/mol
LogP1.84
Rot. Bonds4

About 1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid

1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid (PubChem CID 139555906) has the molecular formula C13H16F2O5S and a molecular weight of 322.33 g/mol. Its IUPAC name is 1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid
PubChem CID139555906
Molecular FormulaC13H16F2O5S
Molecular Weight322.33 g/mol
Exact Mass322.07
IUPAC Name1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid
SMILESO=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC4CC(C1)C32C4
InChIInChI=1S/C13H16F2O5S/c14-13(15,21(17,18)19)6-20-10(16)11-4-8-1-7-2-9(5-11)12(8,11)3-7/h7-9H,1-6H2,(H,17,18,19)
InChIKeyKQVRWCFFMRZYIG-UHFFFAOYSA-N
XLogP1.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-1-carbonyloxy)ethanesulfonic acid
CID 162575422
1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
CID 147085412
1,1-difluoro-2-(5-tetracyclo[5.2.1.03,8.05,8]decanyl)ethanesulfonic acid
CID 147136377
1,1-difluoro-2-[(3S)-4-hydroxy-4-(propylamino)adamantane-1-carbonyl]oxyethanesulfonic acid
CID 130312904
(2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate
CID 129302188
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid
CID 88594309
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
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
1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid
CID 123652796

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid (CID 139555906) is 1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid is O=C(OCC(F)(F)S(=O)(=O)O)C12CC3CC4CC(C1)C32C4.
What is the InChIKey of 1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid?
The InChIKey is KQVRWCFFMRZYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O5S/c14-13(15,21(17,18)19)6-20-10(16)11-4-8-1-7-2-9(5-11)12(8,11)3-7/h7-9H,1-6H2,(H,17,18,19).
What are the key properties of 1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid?
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid has a molecular weight of 322.33 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid is sourced from PubChem (CID 139555906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).