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

C38H41F5O7S2 — CID 87181020

IUPAC2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;(4-tert-butylphenyl)-diphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C22H23S.C16H19F5O7S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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/h4-17H,1-3H3;7-11H,1-6H2,(H,22,23)(H,25,26,27)/q+1;/p-1
InChIKeyURZIISCCAHLKPK-UHFFFAOYSA-M
MW768.86 g/mol
LogP7.60
Rot. Bonds9

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

2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;(4-tert-butylphenyl)-diphenylsulfanium (PubChem CID 87181020) has the molecular formula C38H41F5O7S2 and a molecular weight of 768.86 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;(4-tert-butylphenyl)-diphenylsulfanium.

Molecular Properties

Compound Name2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;(4-tert-butylphenyl)-diphenylsulfanium
PubChem CID87181020
Molecular FormulaC38H41F5O7S2
Molecular Weight768.86 g/mol
Exact Mass768.22
IUPAC Name2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;(4-tert-butylphenyl)-diphenylsulfanium
SMILESCC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C(F)(F)F)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C22H23S.C16H19F5O7S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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/h4-17H,1-3H3;7-11H,1-6H2,(H,22,23)(H,25,26,27)/q+1;/p-1
InChIKeyURZIISCCAHLKPK-UHFFFAOYSA-M
XLogP7.60
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.86
LogP ≤ 57.60
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;(4-tert-butylphenyl)-diphenylsulfanium?
The IUPAC name of 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;(4-tert-butylphenyl)-diphenylsulfanium (CID 87181020) is 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;(4-tert-butylphenyl)-diphenylsulfanium.
What is the SMILES notation for 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;(4-tert-butylphenyl)-diphenylsulfanium?
The canonical SMILES for 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;(4-tert-butylphenyl)-diphenylsulfanium is CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=C([O-])C(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C(F)(F)F)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;(4-tert-butylphenyl)-diphenylsulfanium?
The InChIKey is URZIISCCAHLKPK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.C16H19F5O7S/c1-22(2,3)18-14-16-21(17-15-18)23(19-10-6-4-7-11-19)20-12-8-5-9-13-20;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/h4-17H,1-3H3;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;(4-tert-butylphenyl)-diphenylsulfanium?
2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;(4-tert-butylphenyl)-diphenylsulfanium has a molecular weight of 768.86 g/mol, XLogP of 7.60, 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;(4-tert-butylphenyl)-diphenylsulfanium is sourced from PubChem (CID 87181020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).