2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium

C26H25F5O5S2 — CID 23118488

IUPAC2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium
SMILESCC(C)(C)C(C(=O)O)(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H11F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2,3)6(4(14)15,7(9,10)11)8(12,13)19(16,17)18/h1-15H;1-3H3,(H,14,15)(H,16,17,18)/q+1;/p-1
InChIKeyIJAIYUGNFUREJW-UHFFFAOYSA-M
MW576.61 g/mol
LogP6.59
Rot. Bonds6

About 2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium

2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium (PubChem CID 23118488) has the molecular formula C26H25F5O5S2 and a molecular weight of 576.61 g/mol. Its IUPAC name is 2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium.

Molecular Properties

Compound Name2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium
PubChem CID23118488
Molecular FormulaC26H25F5O5S2
Molecular Weight576.61 g/mol
Exact Mass576.11
IUPAC Name2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium
SMILESCC(C)(C)C(C(=O)O)(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15S.C8H11F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2,3)6(4(14)15,7(9,10)11)8(12,13)19(16,17)18/h1-15H;1-3H3,(H,14,15)(H,16,17,18)/q+1;/p-1
InChIKeyIJAIYUGNFUREJW-UHFFFAOYSA-M
XLogP6.59
TPSA94.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.61
LogP ≤ 56.59
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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Frequently Asked Questions

What is the IUPAC name of 2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium?
The IUPAC name of 2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium (CID 23118488) is 2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium.
What is the SMILES notation for 2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium?
The canonical SMILES for 2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium is CC(C)(C)C(C(=O)O)(C(F)(F)F)C(F)(F)S(=O)(=O)[O-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium?
The InChIKey is IJAIYUGNFUREJW-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15S.C8H11F5O5S/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-5(2,3)6(4(14)15,7(9,10)11)8(12,13)19(16,17)18/h1-15H;1-3H3,(H,14,15)(H,16,17,18)/q+1;/p-1.
What are the key properties of 2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium?
2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium has a molecular weight of 576.61 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-1,1-difluoro-3,3-dimethyl-2-(trifluoromethyl)butane-1-sulfonate;triphenylsulfanium is sourced from PubChem (CID 23118488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).