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

C13H9F17O2S — CID 23533173

IUPAC3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCC(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/C13H9F17O2S/c14-6(15,2-4-33-3-1-5(31)32)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-4H2,(H,31,32)
InChIKeyMIFDZEKQTGZSQE-UHFFFAOYSA-N
MW552.25 g/mol
LogP6.59
Rot. Bonds12

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

3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid (PubChem CID 23533173) has the molecular formula C13H9F17O2S and a molecular weight of 552.25 g/mol. Its IUPAC name is 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid
PubChem CID23533173
Molecular FormulaC13H9F17O2S
Molecular Weight552.25 g/mol
Exact Mass552.01
IUPAC Name3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid
SMILESO=C(O)CCSCCC(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/C13H9F17O2S/c14-6(15,2-4-33-3-1-5(31)32)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-4H2,(H,31,32)
InChIKeyMIFDZEKQTGZSQE-UHFFFAOYSA-N
XLogP6.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.25
LogP ≤ 56.59
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 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid with MolForge

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Related Compounds

3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)propanoic acid
CID 101007593
3-sulfanylpropanoic acid;1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodooctane;3-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)propanoic acid
CID 167700933
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)acetic acid
CID 163324099
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-heptatriacontafluoro-20-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-heptatriacontafluoroicosylsulfanyl)icosane
CID 163324947
5,5,6,6,7,7,8,8,9,9,9-undecafluorononanoic acid
CID 18469837
4,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-tricosafluorotridecylsulfanyl)pentanoic acid
CID 101197238
9,9,10,10,11,11,12,12,13,13,13-undecafluorotridecanoic acid
CID 101432379
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecylsulfanyl)ethylphosphonic acid
CID 163324485
24,24,25,25,26,26,27,27,27-nonafluoroheptacosanoic acid
CID 71357304
3-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid
CID 163324471
3-[bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)amino]propanoic acid
CID 163324470
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecylsulfanyl)-3-hydroxypropanoic acid
CID 165364806

Frequently Asked Questions

What is the IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid?
The IUPAC name of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid (CID 23533173) is 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid?
The canonical SMILES for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid is O=C(O)CCSCCC(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 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid?
The InChIKey is MIFDZEKQTGZSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F17O2S/c14-6(15,2-4-33-3-1-5(31)32)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)30/h1-4H2,(H,31,32).
What are the key properties of 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid?
3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid has a molecular weight of 552.25 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)propanoic acid is sourced from PubChem (CID 23533173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).