1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid

C15H20F2O5S — CID 147085412

IUPAC1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OCCC(F)(F)S(=O)(=O)O)C12CC3CC4CC(C1)C2(C4)C3
InChIInChI=1S/C15H20F2O5S/c16-15(17,23(19,20)21)1-2-22-12(18)14-7-10-3-9-4-11(8-14)13(14,5-9)6-10/h9-11H,1-8H2,(H,19,20,21)
InChIKeyBHSXIJOHPPNVBK-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.62
Rot. Bonds5

About 1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid

1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid (PubChem CID 147085412) has the molecular formula C15H20F2O5S and a molecular weight of 350.38 g/mol. Its IUPAC name is 1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
PubChem CID147085412
Molecular FormulaC15H20F2O5S
Molecular Weight350.38 g/mol
Exact Mass350.10
IUPAC Name1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
SMILESO=C(OCCC(F)(F)S(=O)(=O)O)C12CC3CC4CC(C1)C2(C4)C3
InChIInChI=1S/C15H20F2O5S/c16-15(17,23(19,20)21)1-2-22-12(18)14-7-10-3-9-4-11(8-14)13(14,5-9)6-10/h9-11H,1-8H2,(H,19,20,21)
InChIKeyBHSXIJOHPPNVBK-UHFFFAOYSA-N
XLogP2.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.62
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

1,1,2-trifluoro-4-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)butane-1-sulfonic acid
CID 123652796
1,1,3,3,3-pentafluoro-2-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid
CID 123238055
1,1-difluoro-2-(tetracyclo[5.2.1.03,8.05,8]decane-5-carbonyloxy)ethanesulfonic acid
CID 139555906
4-(1-adamantylcarbamoyloxy)-1,1-difluorobutane-1-sulfonic acid
CID 59602647
sodium;2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;hydride
CID 173039434
10-(1-adamantylcarbamoyloxy)-1,1-difluorodecane-1-sulfonic acid
CID 59602623
4-(adamantane-1-carbonyloxy)-2,2-difluorobutanoic acid
CID 170225372
2-(1-adamantylmethoxycarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 88879168
(2,2-difluoro-2-sulfamoylethyl) tricyclo[3.3.1.03,7]nonane-3-carboxylate
CID 129302188
1,1-difluoro-2-(4-oxatricyclo[4.3.1.13,8]undecane-1-carbonyloxy)ethanesulfonic acid
CID 88594309
1,1,2-trifluoro-4-(5,5,6,6-tetrafluorospiro[1,3-dioxepane-2,4'-adamantane]-1'-carbonyl)oxybutane-1-sulfonic acid
CID 170545452
2-[4-(adamantane-1-carbonyloxy)butoxy]-1,1,2,2-tetrafluoroethanesulfonic acid
CID 122518340

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid?
The IUPAC name of 1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid (CID 147085412) is 1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid?
The canonical SMILES for 1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid is O=C(OCCC(F)(F)S(=O)(=O)O)C12CC3CC4CC(C1)C2(C4)C3.
What is the InChIKey of 1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid?
The InChIKey is BHSXIJOHPPNVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O5S/c16-15(17,23(19,20)21)1-2-22-12(18)14-7-10-3-9-4-11(8-14)13(14,5-9)6-10/h9-11H,1-8H2,(H,19,20,21).
What are the key properties of 1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid?
1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid has a molecular weight of 350.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-(tetracyclo[5.3.1.03,9.05,9]undecane-3-carbonyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 147085412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).