2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid

C10H12F8O4S2 — CID 87315899

IUPAC2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid
SMILESCC(CCSC(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F8O4S2/c1-7(6(19)20,2-4-23-10(16,17)18)24(21,22)5-3-8(11,12)9(13,14)15/h2-5H2,1H3,(H,19,20)
InChIKeyHUHOHYYRNQEVJO-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.48
Rot. Bonds8

About 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid

2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid (PubChem CID 87315899) has the molecular formula C10H12F8O4S2 and a molecular weight of 412.32 g/mol. Its IUPAC name is 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid
PubChem CID87315899
Molecular FormulaC10H12F8O4S2
Molecular Weight412.32 g/mol
Exact Mass412.00
IUPAC Name2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid
SMILESCC(CCSC(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F
InChIInChI=1S/C10H12F8O4S2/c1-7(6(19)20,2-4-23-10(16,17)18)24(21,22)5-3-8(11,12)9(13,14)15/h2-5H2,1H3,(H,19,20)
InChIKeyHUHOHYYRNQEVJO-UHFFFAOYSA-N
XLogP3.48
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid?
The IUPAC name of 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid (CID 87315899) is 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid?
The canonical SMILES for 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid is CC(CCSC(F)(F)F)(C(=O)O)S(=O)(=O)CCC(F)(F)C(F)(F)F.
What is the InChIKey of 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid?
The InChIKey is HUHOHYYRNQEVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F8O4S2/c1-7(6(19)20,2-4-23-10(16,17)18)24(21,22)5-3-8(11,12)9(13,14)15/h2-5H2,1H3,(H,19,20).
What are the key properties of 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid?
2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid has a molecular weight of 412.32 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(3,3,4,4,4-pentafluorobutylsulfonyl)-4-(trifluoromethylsulfanyl)butanoic acid is sourced from PubChem (CID 87315899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).