4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid

C18H19F17O2S — CID 166867217

IUPAC4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid
SMILESCC(C)(CC(C)(C)C(=O)O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H19F17O2S/c1-9(2,8(36)37)7-10(3,4)38-6-5-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h5-7H2,1-4H3,(H,36,37)
InChIKeyCKRPRGIBHSISKM-UHFFFAOYSA-N
MW622.38 g/mol
LogP8.40
Rot. Bonds13

About 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid

4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid (PubChem CID 166867217) has the molecular formula C18H19F17O2S and a molecular weight of 622.38 g/mol. Its IUPAC name is 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid.

Molecular Properties

Compound Name4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid
PubChem CID166867217
Molecular FormulaC18H19F17O2S
Molecular Weight622.38 g/mol
Exact Mass622.08
IUPAC Name4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid
SMILESCC(C)(CC(C)(C)C(=O)O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C18H19F17O2S/c1-9(2,8(36)37)7-10(3,4)38-6-5-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h5-7H2,1-4H3,(H,36,37)
InChIKeyCKRPRGIBHSISKM-UHFFFAOYSA-N
XLogP8.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.38
LogP ≤ 58.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid?
The IUPAC name of 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid (CID 166867217) is 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid.
What is the SMILES notation for 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid?
The canonical SMILES for 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid is CC(C)(CC(C)(C)C(=O)O)SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid?
The InChIKey is CKRPRGIBHSISKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F17O2S/c1-9(2,8(36)37)7-10(3,4)38-6-5-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h5-7H2,1-4H3,(H,36,37).
What are the key properties of 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid?
4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid has a molecular weight of 622.38 g/mol, XLogP of 8.40, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2,2,4-trimethylpentanoic acid is sourced from PubChem (CID 166867217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).