2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium

C34H33F5O7S2 — CID 87180676

IUPAC2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium
SMILESO=C([O-])C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C(F)(F)F)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H19F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)11(16(20,21)29(25,26)27)10(12(22)23)28-13(24)14-4-7-1-8(5-14)3-9(2-7)6-14/h1-15H;7-11H,1-6H2,(H,22,23)(H,25,26,27)/q+1;/p-1
InChIKeyYOBRJTMWGNCZFQ-UHFFFAOYSA-M
MW712.76 g/mol
LogP6.31
Rot. Bonds9

About 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium

2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium (PubChem CID 87180676) has the molecular formula C34H33F5O7S2 and a molecular weight of 712.76 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium
PubChem CID87180676
Molecular FormulaC34H33F5O7S2
Molecular Weight712.76 g/mol
Exact Mass712.16
IUPAC Name2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium
SMILESO=C([O-])C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C(F)(F)F)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C16H19F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)11(16(20,21)29(25,26)27)10(12(22)23)28-13(24)14-4-7-1-8(5-14)3-9(2-7)6-14/h1-15H;7-11H,1-6H2,(H,22,23)(H,25,26,27)/q+1;/p-1
InChIKeyYOBRJTMWGNCZFQ-UHFFFAOYSA-M
XLogP6.31
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.76
LogP ≤ 56.31
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)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium (CID 87180676) is 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium is O=C([O-])C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C(F)(F)F)C(F)(F)S(=O)(=O)O.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium?
The InChIKey is YOBRJTMWGNCZFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C16H19F5O7S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;17-15(18,19)11(16(20,21)29(25,26)27)10(12(22)23)28-13(24)14-4-7-1-8(5-14)3-9(2-7)6-14/h1-15H;7-11H,1-6H2,(H,22,23)(H,25,26,27)/q+1;/p-1.
What are the key properties of 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium?
2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium has a molecular weight of 712.76 g/mol, XLogP of 6.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium is sourced from PubChem (CID 87180676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).