11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid

C21H25F17O2S — CID 22352723

IUPAC11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid
SMILESO=C(O)CCCCCCCCCCSCCC(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/C21H25F17O2S/c22-14(23,10-12-41-11-8-6-4-2-1-3-5-7-9-13(39)40)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-12H2,(H,39,40)
InChIKeyJAYCBOCJXVSLRH-UHFFFAOYSA-N
MW664.46 g/mol
LogP9.71
Rot. Bonds20

About 11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid

11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid (PubChem CID 22352723) has the molecular formula C21H25F17O2S and a molecular weight of 664.46 g/mol. Its IUPAC name is 11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid.

Molecular Properties

Compound Name11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid
PubChem CID22352723
Molecular FormulaC21H25F17O2S
Molecular Weight664.46 g/mol
Exact Mass664.13
IUPAC Name11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid
SMILESO=C(O)CCCCCCCCCCSCCC(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/C21H25F17O2S/c22-14(23,10-12-41-11-8-6-4-2-1-3-5-7-9-13(39)40)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-12H2,(H,39,40)
InChIKeyJAYCBOCJXVSLRH-UHFFFAOYSA-N
XLogP9.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.46
LogP ≤ 59.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid?
The IUPAC name of 11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid (CID 22352723) is 11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid.
What is the SMILES notation for 11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid?
The canonical SMILES for 11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid is O=C(O)CCCCCCCCCCSCCC(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 11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid?
The InChIKey is JAYCBOCJXVSLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F17O2S/c22-14(23,10-12-41-11-8-6-4-2-1-3-5-7-9-13(39)40)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-12H2,(H,39,40).
What are the key properties of 11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid?
11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid has a molecular weight of 664.46 g/mol, XLogP of 9.71, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)undecanoic acid is sourced from PubChem (CID 22352723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).