2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium

C38H38F8O9S2 — CID 157470509

IUPAC2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCCC(O)(C(F)(F)F)C(F)(F)F.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H21F6O4S.C13H18F2O5S/c26-24(27,28)23(33,25(29,30)31)15-16-34-22(32)17-35-18-11-13-21(14-12-18)36(19-7-3-1-4-8-19)20-9-5-2-6-10-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-14,33H,15-17H2;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyBUZAGDHHDPWZHV-UHFFFAOYSA-M
MW854.83 g/mol
LogP7.83
Rot. Bonds13

About 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium

2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium (PubChem CID 157470509) has the molecular formula C38H38F8O9S2 and a molecular weight of 854.83 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium
PubChem CID157470509
Molecular FormulaC38H38F8O9S2
Molecular Weight854.83 g/mol
Exact Mass854.18
IUPAC Name2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium
SMILESO=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCCC(O)(C(F)(F)F)C(F)(F)F.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C25H21F6O4S.C13H18F2O5S/c26-24(27,28)23(33,25(29,30)31)15-16-34-22(32)17-35-18-11-13-21(14-12-18)36(19-7-3-1-4-8-19)20-9-5-2-6-10-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-14,33H,15-17H2;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1
InChIKeyBUZAGDHHDPWZHV-UHFFFAOYSA-M
XLogP7.83
TPSA139.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.83
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[Bis[4-(adamantane-1-carbonyloxy)phenyl]-(trifluoromethylsulfonyloxy)-lambda4-sulfanyl]phenyl] adamantane-1-carboxylate
CID 14848575
Trifluoromethanesulfonate;tris[4-(adamantane-1-carbonyloxy)phenyl]sulfanium
CID 19813737
Trifluoromethylsulfonyl-[tris[4-(adamantane-1-carbonyloxy)phenyl]-lambda4-sulfanyl]oxidanium
CID 57004424
[4-[3-[4-[2-[2-[4-[[Dihydroxy(oxo)-lambda6-sulfanylidene]-diphenyl-(trifluoromethyl)-lambda6-sulfanyl]phenoxy]ethoxy]-2-oxoethoxy]phenyl]-5-(4-hydroxyphenyl)phenyl]phenyl] 3,3-dimethylbutanoate
CID 57954160
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712474
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;diphenyl-(4-prop-2-enoyloxyphenyl)sulfanium
CID 87298883
[1-[Diphenyl-(4-prop-2-enoyloxyphenyl)-lambda4-sulfanyl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 87298885
[Bis[4-[1-hydroxy-3-(2-methyl-1-adamantyl)-2-oxopropoxy]phenyl]-phenyl-lambda4-sulfanyl] trifluoromethanesulfonate
CID 87525070
Adamantane-1-carboxylic acid-2,2-difluoro-2-sulfo-ethyl ester diphenyl-4-hydroxyphenylsulfonium salt
CID 87529619
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[4-(2-methylprop-2-enoyloxy)phenyl]-diphenylsulfanium
CID 87529620
2-(Adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonic acid;[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium
CID 87657070
[2,2-Difluoro-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-diphenyl-lambda4-sulfanyl]oxysulfonylethyl] 3,3-dimethylbutanoate
CID 91368002

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium (CID 157470509) is 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium is O=C(COc1ccc([S+](c2ccccc2)c2ccccc2)cc1)OCCC(O)(C(F)(F)F)C(F)(F)F.O=C(OCC(F)(F)S(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium?
The InChIKey is BUZAGDHHDPWZHV-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H21F6O4S.C13H18F2O5S/c26-24(27,28)23(33,25(29,30)31)15-16-34-22(32)17-35-18-11-13-21(14-12-18)36(19-7-3-1-4-8-19)20-9-5-2-6-10-20;14-13(15,21(17,18)19)7-20-11(16)12-4-8-1-9(5-12)3-10(2-8)6-12/h1-14,33H,15-17H2;8-10H,1-7H2,(H,17,18,19)/q+1;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium?
2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium has a molecular weight of 854.83 g/mol, XLogP of 7.83, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-1,1-difluoroethanesulfonate;[4-[2-oxo-2-[4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butoxy]ethoxy]phenyl]-diphenylsulfanium is sourced from PubChem (CID 157470509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).