(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate

C14H9F13O2S — CID 101440915

IUPAC(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate
SMILESCC(=O)OCC(c1ccsc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H9F13O2S/c1-6(28)29-4-8(7-2-3-30-5-7)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-3,5,8H,4H2,1H3
InChIKeySVHNOAXQKMJWCY-UHFFFAOYSA-N
MW488.27 g/mol
LogP6.13
Rot. Bonds8

About (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate

(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate (PubChem CID 101440915) has the molecular formula C14H9F13O2S and a molecular weight of 488.27 g/mol. Its IUPAC name is (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate.

Molecular Properties

Compound Name(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate
PubChem CID101440915
Molecular FormulaC14H9F13O2S
Molecular Weight488.27 g/mol
Exact Mass488.01
IUPAC Name(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate
SMILESCC(=O)OCC(c1ccsc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H9F13O2S/c1-6(28)29-4-8(7-2-3-30-5-7)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-3,5,8H,4H2,1H3
InChIKeySVHNOAXQKMJWCY-UHFFFAOYSA-N
XLogP6.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.27
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-1-thiophen-3-ylnonan-1-ol
CID 11091777
1-thiophen-3-ylethyl acetate
CID 59753762
2-[1-thiophen-3-ylethyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265960
2-amino-3,3,3-trifluoro-2-methyl-N-(1-thiophen-3-ylethyl)propanamide
CID 79812220
(2-hydroxy-2-phenyl-2-thiophen-3-ylethyl) acetate
CID 174712289
2-[(2-methylpropan-2-yl)oxy]-1-thiophen-3-ylethanol
CID 105102674
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
(3R)-3-thiophen-3-ylbutan-2-one
CID 90139651
(3,3,4,4,5,5,5-heptafluoro-2-nitropentyl) acetate
CID 154371757
methyl 3-amino-2-thiophen-3-ylpropanoate
CID 19756646
ethyl 2-thiophen-3-ylbutanoate
CID 12577566
[4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride
CID 171229424

Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate?
The IUPAC name of (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate (CID 101440915) is (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate.
What is the SMILES notation for (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate?
The canonical SMILES for (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate is CC(=O)OCC(c1ccsc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate?
The InChIKey is SVHNOAXQKMJWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F13O2S/c1-6(28)29-4-8(7-2-3-30-5-7)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h2-3,5,8H,4H2,1H3.
What are the key properties of (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate?
(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate has a molecular weight of 488.27 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-thiophen-3-yloctyl) acetate is sourced from PubChem (CID 101440915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).