3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene

C22H23CoF17O6S-2 — CID 89022115

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene
SMILESC=[C-]C.O=[Co].[CH2-]C(O)COC(=O)CSCC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H18F17O5S.C3H5.Co.O/c1-8(6-42-7-10(38)41-5-9(2)37)11(39)40-4-3-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36;1-3-2;;/h8-9,37H,2-7H2,1H3;1H2,2H3;;/q2*-1;;
InChIKeyUWSBOWSGTMQXIX-UHFFFAOYSA-N
MW797.39 g/mol
LogP6.91
Rot. Bonds16

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene (PubChem CID 89022115) has the molecular formula C22H23CoF17O6S-2 and a molecular weight of 797.39 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene
PubChem CID89022115
Molecular FormulaC22H23CoF17O6S-2
Molecular Weight797.39 g/mol
Exact Mass797.03
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene
SMILESC=[C-]C.O=[Co].[CH2-]C(O)COC(=O)CSCC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C19H18F17O5S.C3H5.Co.O/c1-8(6-42-7-10(38)41-5-9(2)37)11(39)40-4-3-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36;1-3-2;;/h8-9,37H,2-7H2,1H3;1H2,2H3;;/q2*-1;;
InChIKeyUWSBOWSGTMQXIX-UHFFFAOYSA-N
XLogP6.91
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.39
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene (CID 89022115) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene is C=[C-]C.O=[Co].[CH2-]C(O)COC(=O)CSCC(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene?
The InChIKey is UWSBOWSGTMQXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F17O5S.C3H5.Co.O/c1-8(6-42-7-10(38)41-5-9(2)37)11(39)40-4-3-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36;1-3-2;;/h8-9,37H,2-7H2,1H3;1H2,2H3;;/q2*-1;;.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene has a molecular weight of 797.39 g/mol, XLogP of 6.91, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate;oxocobalt;prop-1-ene is sourced from PubChem (CID 89022115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).