2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium

C35H38F2O7S2 — CID 87180824

IUPAC2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium
SMILESCCC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)[O-])C(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;1-2-16(13(20)21,17(18,19)9-27(23,24)25)26-14(22)15-6-10-3-11(7-15)5-12(4-10)8-15/h1-15H;10-12H,2-9H2,1H3,(H,20,21)(H,23,24,25)/q+1;/p-1
InChIKeyOOCSGFJNRWWIEL-UHFFFAOYSA-M
MW672.81 g/mol
LogP5.95
Rot. Bonds10

About 2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium

2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium (PubChem CID 87180824) has the molecular formula C35H38F2O7S2 and a molecular weight of 672.81 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium
PubChem CID87180824
Molecular FormulaC35H38F2O7S2
Molecular Weight672.81 g/mol
Exact Mass672.20
IUPAC Name2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium
SMILESCCC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)[O-])C(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;1-2-16(13(20)21,17(18,19)9-27(23,24)25)26-14(22)15-6-10-3-11(7-15)5-12(4-10)8-15/h1-15H;10-12H,2-9H2,1H3,(H,20,21)(H,23,24,25)/q+1;/p-1
InChIKeyOOCSGFJNRWWIEL-UHFFFAOYSA-M
XLogP5.95
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.81
LogP ≤ 55.95
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-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium (CID 87180824) is 2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium is CCC(OC(=O)C12CC3CC(CC(C3)C1)C2)(C(=O)[O-])C(F)(F)CS(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium?
The InChIKey is OOCSGFJNRWWIEL-UHFFFAOYSA-M. 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;1-2-16(13(20)21,17(18,19)9-27(23,24)25)26-14(22)15-6-10-3-11(7-15)5-12(4-10)8-15/h1-15H;10-12H,2-9H2,1H3,(H,20,21)(H,23,24,25)/q+1;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium?
2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium has a molecular weight of 672.81 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-2-ethyl-3,3-difluoro-4-sulfobutanoate;triphenylsulfanium is sourced from PubChem (CID 87180824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).