3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium

C33H35F3O5S2 — CID 175760951

IUPAC3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
SMILESCC(C12CC3CC(CC(C3)C1)C2)C(F)(C(=O)O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H21F3O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(16,12(19)20)15(17,18)24(21,22)23)13-5-9-2-10(6-13)4-11(3-9)7-13/h1-15H;8-11H,2-7H2,1H3,(H,19,20)(H,21,22,23)/q+1;/p-1
InChIKeyYAZMKHHMTIGTDT-UHFFFAOYSA-M
MW632.77 g/mol
LogP7.55
Rot. Bonds8

About 3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium

3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium (PubChem CID 175760951) has the molecular formula C33H35F3O5S2 and a molecular weight of 632.77 g/mol. Its IUPAC name is 3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
PubChem CID175760951
Molecular FormulaC33H35F3O5S2
Molecular Weight632.77 g/mol
Exact Mass632.19
IUPAC Name3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium
SMILESCC(C12CC3CC(CC(C3)C1)C2)C(F)(C(=O)O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C15H21F3O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(16,12(19)20)15(17,18)24(21,22)23)13-5-9-2-10(6-13)4-11(3-9)7-13/h1-15H;8-11H,2-7H2,1H3,(H,19,20)(H,21,22,23)/q+1;/p-1
InChIKeyYAZMKHHMTIGTDT-UHFFFAOYSA-M
XLogP7.55
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;triphenylsulfanium
CID 160719824
4-(1-adamantyloxy)-1,1,1-trifluoro-4-oxobutane-2-sulfonate;triphenylsulfanium
CID 161293370
2-(adamantane-1-carbonyloxy)-1,1-difluoropropane-1-sulfonate;2,2,4,4,4-pentafluorobutane-1-sulfonate;bis(triphenylsulfanium)
CID 159550523
1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;bis(triphenylsulfanium)
CID 87079447
2-[2,4-bis(propan-2-yloxycarbonyl)cyclopentyl]-1,1,2,2-tetrafluoroethanesulfonate;triphenylsulfanium
CID 158198176
1,1-difluoro-2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethanesulfonate;triphenylsulfanium
CID 87205461
4-(adamantane-1-carbonyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate;tris((4-hydroxyphenyl)-diphenylsulfanium);1,1,2,2-tetrafluoro-4-(3-hydroxyadamantane-1-carbonyl)oxybutane-1-sulfonate
CID 159119035
6-[2-(adamantane-1-carbonyloxy)-3-ethoxy-1,1,1-trifluoro-3-oxopropan-2-yl]oxy-1,1,2,2-tetrafluorohexane-1-sulfonate;triphenylsulfanium
CID 159049689
bis[2-(acetyloxymethoxy)-3-(2-methyl-1-adamantyl)phenyl]-phenylsulfanium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 87491182
bis((4-methylsulfonylphenyl)-diphenylsulfanium);bis(trifluoromethanesulfonate)
CID 158271504
potassium;hydride;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonate;1,1,2,2,3,3,4,4-octafluorobutane-1,4-disulfonic acid;bis(triphenylsulfanium)
CID 173117711
2-(adamantane-1-carbonyloxy)-3-[difluoro(sulfo)methyl]-4,4,4-trifluorobutanoate;triphenylsulfanium
CID 87180676

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium (CID 175760951) is 3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium is CC(C12CC3CC(CC(C3)C1)C2)C(F)(C(=O)O)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium?
The InChIKey is YAZMKHHMTIGTDT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C15H21F3O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8(14(16,12(19)20)15(17,18)24(21,22)23)13-5-9-2-10(6-13)4-11(3-9)7-13/h1-15H;8-11H,2-7H2,1H3,(H,19,20)(H,21,22,23)/q+1;/p-1.
What are the key properties of 3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium?
3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium has a molecular weight of 632.77 g/mol, XLogP of 7.55, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-2-carboxy-1,1,2-trifluorobutane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 175760951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).