3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid

C31H31F5O5S — CID 19382484

IUPAC3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H31F5O5S/c32-30(33,31(34,35)36)29(39)24-12-16-26(17-13-24)41-20-5-19-40-25-14-10-23(11-15-25)27(42-21-18-28(37)38)9-4-8-22-6-2-1-3-7-22/h1-3,6-7,10-17,27H,4-5,8-9,18-21H2,(H,37,38)
InChIKeyIYLLRFKXVKLKPI-UHFFFAOYSA-N
MW610.64 g/mol
LogP8.19
Rot. Bonds17

About 3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid

3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid (PubChem CID 19382484) has the molecular formula C31H31F5O5S and a molecular weight of 610.64 g/mol. Its IUPAC name is 3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
PubChem CID19382484
Molecular FormulaC31H31F5O5S
Molecular Weight610.64 g/mol
Exact Mass610.18
IUPAC Name3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)C(F)(F)F)cc2)cc1
InChIInChI=1S/C31H31F5O5S/c32-30(33,31(34,35)36)29(39)24-12-16-26(17-13-24)41-20-5-19-40-25-14-10-23(11-15-25)27(42-21-18-28(37)38)9-4-8-22-6-2-1-3-7-22/h1-3,6-7,10-17,27H,4-5,8-9,18-21H2,(H,37,38)
InChIKeyIYLLRFKXVKLKPI-UHFFFAOYSA-N
XLogP8.19
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.64
LogP ≤ 58.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?
The IUPAC name of 3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid (CID 19382484) is 3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid is O=C(O)CCSC(CCCc1ccccc1)c1ccc(OCCCOc2ccc(C(=O)C(F)(F)C(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?
The InChIKey is IYLLRFKXVKLKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F5O5S/c32-30(33,31(34,35)36)29(39)24-12-16-26(17-13-24)41-20-5-19-40-25-14-10-23(11-15-25)27(42-21-18-28(37)38)9-4-8-22-6-2-1-3-7-22/h1-3,6-7,10-17,27H,4-5,8-9,18-21H2,(H,37,38).
What are the key properties of 3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid?
3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid has a molecular weight of 610.64 g/mol, XLogP of 8.19, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[3-[4-(2,2,3,3,3-pentafluoropropanoyl)phenoxy]propoxy]phenyl]-4-phenylbutyl]sulfanylpropanoic acid is sourced from PubChem (CID 19382484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).