(4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate

C13H12F12O3S — CID 151627083

IUPAC(4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(S)C(F)(F)F
InChIInChI=1S/C13H12F12O3S/c1-5(2)7(27)28-4-6(26)3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,29)13(23,24)25/h6,26,29H,1,3-4H2,2H3
InChIKeyQPSPESFBGLSMRF-UHFFFAOYSA-N
MW476.28 g/mol
LogP4.56
Rot. Bonds9

About (4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate

(4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate (PubChem CID 151627083) has the molecular formula C13H12F12O3S and a molecular weight of 476.28 g/mol. Its IUPAC name is (4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate
PubChem CID151627083
Molecular FormulaC13H12F12O3S
Molecular Weight476.28 g/mol
Exact Mass476.03
IUPAC Name(4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(S)C(F)(F)F
InChIInChI=1S/C13H12F12O3S/c1-5(2)7(27)28-4-6(26)3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,29)13(23,24)25/h6,26,29H,1,3-4H2,2H3
InChIKeyQPSPESFBGLSMRF-UHFFFAOYSA-N
XLogP4.56
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.28
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxy-10-(2-methylprop-2-enoyloxy)decyl] 2-methylprop-2-enoate
CID 15507715
(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 2779093
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
[(2R)-4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] 2-methylprop-2-enoate
CID 97290989
(4,4,5,5,6,6,7,7-octafluoro-2,9-dihydroxydecyl) 2-methylprop-2-enoate
CID 89077221
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-hexadecafluoro-2-hydroxyundecyl) 2-methylprop-2-enoate
CID 139918567
(4,4,5,5,6,6,7,7-octafluoro-2-hydroxyheptyl) 2-methylprop-2-enoate
CID 139918530
2-(4,4,5,5,6,6,7,7,7-nonafluoro-2-hydroxyheptoxy)ethyl 2-methylprop-2-enoate
CID 102428034
(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-hydroxydecyl) 3,3-dimethyl-2-methylidenebutanoate
CID 23539943
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-fluoroprop-2-enoate
CID 87905801
[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,14,14,14-icosafluoro-2-hydroxy-13-(trifluoromethyl)tetradecyl] 2-methylprop-2-enoate
CID 139913014
[4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-nonadecafluoro-2-(2-methylprop-2-enoyloxy)dodecyl] 2-methylprop-2-enoate
CID 139878018

Frequently Asked Questions

What is the IUPAC name of (4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate?
The IUPAC name of (4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate (CID 151627083) is (4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate.
What is the SMILES notation for (4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate?
The canonical SMILES for (4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(S)C(F)(F)F.
What is the InChIKey of (4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate?
The InChIKey is QPSPESFBGLSMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F12O3S/c1-5(2)7(27)28-4-6(26)3-8(14,15)9(16,17)10(18,19)11(20,21)12(22,29)13(23,24)25/h6,26,29H,1,3-4H2,2H3.
What are the key properties of (4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate?
(4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate has a molecular weight of 476.28 g/mol, XLogP of 4.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-sulfanylnonyl) 2-methylprop-2-enoate is sourced from PubChem (CID 151627083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).