butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate

C14H15F13O3S — CID 18920732

IUPACbutyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate
SMILESCCCCOC(=O)C(O)SC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F13O3S/c1-3-4-5-30-7(28)8(29)31-6(2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h6,8,29H,3-5H2,1-2H3
InChIKeySWSPGVABJCMVLU-UHFFFAOYSA-N
MW510.31 g/mol
LogP5.51
Rot. Bonds11

About butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate

butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate (PubChem CID 18920732) has the molecular formula C14H15F13O3S and a molecular weight of 510.31 g/mol. Its IUPAC name is butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate.

Molecular Properties

Compound Namebutyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate
PubChem CID18920732
Molecular FormulaC14H15F13O3S
Molecular Weight510.31 g/mol
Exact Mass510.05
IUPAC Namebutyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate
SMILESCCCCOC(=O)C(O)SC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H15F13O3S/c1-3-4-5-30-7(28)8(29)31-6(2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h6,8,29H,3-5H2,1-2H3
InChIKeySWSPGVABJCMVLU-UHFFFAOYSA-N
XLogP5.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.31
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate with MolForge

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Related Compounds

heptyl 2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-hexadecafluorononanoate
CID 14195203
1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate
CID 58185074
hexadecyl 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoylamino)propanoate
CID 91745353
butyl 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-nonacosafluoro-2-methylidenehexadecanoate
CID 175017243
butyl 2-(4,4,5,5,6,6,6-heptafluorohexylsulfanyl)-4-methylpentanoate
CID 87341357
octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603
butyl 3,3,3-trifluoro-2-propoxypropanoate
CID 22913450
2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid
CID 88657742
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecyl 2-methylbutanoate
CID 21020702
butyl 2-methylpropanoate;2-methylpropane
CID 157176975
tridecyl (2S)-2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propanoate
CID 20837558

Frequently Asked Questions

What is the IUPAC name of butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate?
The IUPAC name of butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate (CID 18920732) is butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate.
What is the SMILES notation for butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate?
The canonical SMILES for butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate is CCCCOC(=O)C(O)SC(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate?
The InChIKey is SWSPGVABJCMVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F13O3S/c1-3-4-5-30-7(28)8(29)31-6(2)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h6,8,29H,3-5H2,1-2H3.
What are the key properties of butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate?
butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate has a molecular weight of 510.31 g/mol, XLogP of 5.51, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-hydroxy-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-2-ylsulfanyl)acetate is sourced from PubChem (CID 18920732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).