2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium

C35H39F2O7S2+ — CID 87180822

IUPAC2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium
SMILESCCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OC(F)(F)CS(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H24F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-13(14(20)26-17(18,19)9-27(22,23)24)25-15(21)16-6-10-3-11(7-16)5-12(4-10)8-16/h1-15H;10-13H,2-9H2,1H3,(H,22,23,24)/q+1;
InChIKeyRGBMVHIMQFOSQU-UHFFFAOYSA-N
MW673.82 g/mol
LogP7.33
Rot. Bonds10

About 2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium

2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium (PubChem CID 87180822) has the molecular formula C35H39F2O7S2+ and a molecular weight of 673.82 g/mol. Its IUPAC name is 2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium.

Molecular Properties

Compound Name2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium
PubChem CID87180822
Molecular FormulaC35H39F2O7S2+
Molecular Weight673.82 g/mol
Exact Mass673.21
IUPAC Name2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium
SMILESCCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OC(F)(F)CS(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C17H24F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-13(14(20)26-17(18,19)9-27(22,23)24)25-15(21)16-6-10-3-11(7-16)5-12(4-10)8-16/h1-15H;10-13H,2-9H2,1H3,(H,22,23,24)/q+1;
InChIKeyRGBMVHIMQFOSQU-UHFFFAOYSA-N
XLogP7.33
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.82
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium?
The IUPAC name of 2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium (CID 87180822) is 2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium.
What is the SMILES notation for 2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium?
The canonical SMILES for 2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium is CCC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OC(F)(F)CS(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium?
The InChIKey is RGBMVHIMQFOSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15S.C17H24F2O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-13(14(20)26-17(18,19)9-27(22,23)24)25-15(21)16-6-10-3-11(7-16)5-12(4-10)8-16/h1-15H;10-13H,2-9H2,1H3,(H,22,23,24)/q+1;.
What are the key properties of 2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium?
2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium has a molecular weight of 673.82 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(adamantane-1-carbonyloxy)butanoyloxy]-2,2-difluoroethanesulfonic acid;triphenylsulfanium is sourced from PubChem (CID 87180822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).