1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane

C18H18F17NOS — CID 100924359

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane
SMILESCCCCCCC(N=C=O)SCCC(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/C18H18F17NOS/c1-2-3-4-5-6-10(36-9-37)38-8-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h10H,2-8H2,1H3
InChIKeyKINBDFAALRAVOU-UHFFFAOYSA-N
MW619.38 g/mol
LogP8.75
Rot. Bonds16

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane (PubChem CID 100924359) has the molecular formula C18H18F17NOS and a molecular weight of 619.38 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane
PubChem CID100924359
Molecular FormulaC18H18F17NOS
Molecular Weight619.38 g/mol
Exact Mass619.08
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane
SMILESCCCCCCC(N=C=O)SCCC(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/C18H18F17NOS/c1-2-3-4-5-6-10(36-9-37)38-8-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h10H,2-8H2,1H3
InChIKeyKINBDFAALRAVOU-UHFFFAOYSA-N
XLogP8.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.38
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane with MolForge

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Related Compounds

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1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoroicosane
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CID 98452289
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluorooctacosane
CID 99647814
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodotriacontane
CID 138394291
dihexyl-bis(3,3,4,4,5,5,6,6,7,7,7-undecafluoroheptyl)phosphanium iodide
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CID 22002799
ethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanyl)acetate
CID 15104073
9,9,10,10,11,11,12,12,12-nonafluorododecan-6-ol
CID 86219276
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-9-(trimethoxymethyl)hexadecane
CID 150320686
butyl-tris(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphanium
CID 101408345

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane (CID 100924359) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane is CCCCCCC(N=C=O)SCCC(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 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane?
The InChIKey is KINBDFAALRAVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F17NOS/c1-2-3-4-5-6-10(36-9-37)38-8-7-11(19,20)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h10H,2-8H2,1H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane has a molecular weight of 619.38 g/mol, XLogP of 8.75, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(1-isocyanatoheptylsulfanyl)decane is sourced from PubChem (CID 100924359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).