3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid

C14H20F4O6S — CID 18335195

IUPAC3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid
SMILESCOC(=O)C(CSCCC(=O)O)CC(C)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H20F4O6S/c1-8(11(21)24-7-14(17,18)13(15)16)5-9(12(22)23-2)6-25-4-3-10(19)20/h8-9,13H,3-7H2,1-2H3,(H,19,20)
InChIKeyPXRAQEGTSHJMPJ-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.45
Rot. Bonds12

About 3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid

3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid (PubChem CID 18335195) has the molecular formula C14H20F4O6S and a molecular weight of 392.37 g/mol. Its IUPAC name is 3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid
PubChem CID18335195
Molecular FormulaC14H20F4O6S
Molecular Weight392.37 g/mol
Exact Mass392.09
IUPAC Name3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid
SMILESCOC(=O)C(CSCCC(=O)O)CC(C)C(=O)OCC(F)(F)C(F)F
InChIInChI=1S/C14H20F4O6S/c1-8(11(21)24-7-14(17,18)13(15)16)5-9(12(22)23-2)6-25-4-3-10(19)20/h8-9,13H,3-7H2,1-2H3,(H,19,20)
InChIKeyPXRAQEGTSHJMPJ-UHFFFAOYSA-N
XLogP2.45
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid?
The IUPAC name of 3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid (CID 18335195) is 3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid is COC(=O)C(CSCCC(=O)O)CC(C)C(=O)OCC(F)(F)C(F)F.
What is the InChIKey of 3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid?
The InChIKey is PXRAQEGTSHJMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F4O6S/c1-8(11(21)24-7-14(17,18)13(15)16)5-9(12(22)23-2)6-25-4-3-10(19)20/h8-9,13H,3-7H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid?
3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid has a molecular weight of 392.37 g/mol, XLogP of 2.45, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methoxycarbonyl-4-methyl-5-oxo-5-(2,2,3,3-tetrafluoropropoxy)pentyl]sulfanylpropanoic acid is sourced from PubChem (CID 18335195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).