3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium

C33H32F2O8S2 — CID 87180994

IUPAC3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium
SMILESO=C1C2CC3CC1CC(C(=O)OC(C(=O)[O-])C(F)(F)CS(=O)(=O)O)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H18F2O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,6-26(22,23)24)11(12(19)20)25-13(21)14-3-7-1-8(4-14)10(18)9(2-7)5-14/h1-15H;7-9,11H,1-6H2,(H,19,20)(H,22,23,24)/q+1;/p-1
InChIKeyDPCTWNHVWYAQHO-UHFFFAOYSA-M
MW658.74 g/mol
LogP4.35
Rot. Bonds9

About 3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium

3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium (PubChem CID 87180994) has the molecular formula C33H32F2O8S2 and a molecular weight of 658.74 g/mol. Its IUPAC name is 3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium.

Molecular Properties

Compound Name3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium
PubChem CID87180994
Molecular FormulaC33H32F2O8S2
Molecular Weight658.74 g/mol
Exact Mass658.15
IUPAC Name3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium
SMILESO=C1C2CC3CC1CC(C(=O)OC(C(=O)[O-])C(F)(F)CS(=O)(=O)O)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H18F2O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,6-26(22,23)24)11(12(19)20)25-13(21)14-3-7-1-8(4-14)10(18)9(2-7)5-14/h1-15H;7-9,11H,1-6H2,(H,19,20)(H,22,23,24)/q+1;/p-1
InChIKeyDPCTWNHVWYAQHO-UHFFFAOYSA-M
XLogP4.35
TPSA137.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.74
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium?
The IUPAC name of 3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium (CID 87180994) is 3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium.
What is the SMILES notation for 3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium?
The canonical SMILES for 3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium is O=C1C2CC3CC1CC(C(=O)OC(C(=O)[O-])C(F)(F)CS(=O)(=O)O)(C3)C2.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium?
The InChIKey is DPCTWNHVWYAQHO-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H18F2O8S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;16-15(17,6-26(22,23)24)11(12(19)20)25-13(21)14-3-7-1-8(4-14)10(18)9(2-7)5-14/h1-15H;7-9,11H,1-6H2,(H,19,20)(H,22,23,24)/q+1;/p-1.
What are the key properties of 3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium?
3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium has a molecular weight of 658.74 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-(4-oxoadamantane-1-carbonyl)oxy-4-sulfobutanoate;triphenylsulfanium is sourced from PubChem (CID 87180994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).