2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene

C20H15F17OS — CID 164667149

IUPAC2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene
SMILESC=CCc1ccc(OC)cc1SCCC(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/C20H15F17OS/c1-3-4-10-5-6-11(38-2)9-12(10)39-8-7-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h3,5-6,9H,1,4,7-8H2,2H3
InChIKeyPSMGDDRRVAQPSI-UHFFFAOYSA-N
MW626.37 g/mol
LogP8.92
Rot. Bonds13

About 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene

2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene (PubChem CID 164667149) has the molecular formula C20H15F17OS and a molecular weight of 626.37 g/mol. Its IUPAC name is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene.

Molecular Properties

Compound Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene
PubChem CID164667149
Molecular FormulaC20H15F17OS
Molecular Weight626.37 g/mol
Exact Mass626.06
IUPAC Name2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene
SMILESC=CCc1ccc(OC)cc1SCCC(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/C20H15F17OS/c1-3-4-10-5-6-11(38-2)9-12(10)39-8-7-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h3,5-6,9H,1,4,7-8H2,2H3
InChIKeyPSMGDDRRVAQPSI-UHFFFAOYSA-N
XLogP8.92
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.37
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene?
The IUPAC name of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene (CID 164667149) is 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene.
What is the SMILES notation for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene?
The canonical SMILES for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene is C=CCc1ccc(OC)cc1SCCC(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 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene?
The InChIKey is PSMGDDRRVAQPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F17OS/c1-3-4-10-5-6-11(38-2)9-12(10)39-8-7-13(21,22)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h3,5-6,9H,1,4,7-8H2,2H3.
What are the key properties of 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene?
2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene has a molecular weight of 626.37 g/mol, XLogP of 8.92, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecylsulfanyl)-4-methoxy-1-prop-2-enylbenzene is sourced from PubChem (CID 164667149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).