dimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane

C25H41F5OSSi — CID 170688824

IUPACdimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane
SMILESCC(C)OCCCSCCCCCCCCCCC[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H41F5OSSi/c1-19(2)31-15-14-17-32-16-12-10-8-6-5-7-9-11-13-18-33(3,4)25-23(29)21(27)20(26)22(28)24(25)30/h19H,5-18H2,1-4H3
InChIKeyPTRHETNEWZXHKB-UHFFFAOYSA-N
MW512.75 g/mol
LogP8.36
Rot. Bonds18

About dimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane

dimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane (PubChem CID 170688824) has the molecular formula C25H41F5OSSi and a molecular weight of 512.75 g/mol. Its IUPAC name is dimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane.

Molecular Properties

Compound Namedimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane
PubChem CID170688824
Molecular FormulaC25H41F5OSSi
Molecular Weight512.75 g/mol
Exact Mass512.26
IUPAC Namedimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane
SMILESCC(C)OCCCSCCCCCCCCCCC[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H41F5OSSi/c1-19(2)31-15-14-17-32-16-12-10-8-6-5-7-9-11-13-18-33(3,4)25-23(29)21(27)20(26)22(28)24(25)30/h19H,5-18H2,1-4H3
InChIKeyPTRHETNEWZXHKB-UHFFFAOYSA-N
XLogP8.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.75
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane?
The IUPAC name of dimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane (CID 170688824) is dimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane.
What is the SMILES notation for dimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane?
The canonical SMILES for dimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane is CC(C)OCCCSCCCCCCCCCCC[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of dimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane?
The InChIKey is PTRHETNEWZXHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41F5OSSi/c1-19(2)31-15-14-17-32-16-12-10-8-6-5-7-9-11-13-18-33(3,4)25-23(29)21(27)20(26)22(28)24(25)30/h19H,5-18H2,1-4H3.
What are the key properties of dimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane?
dimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane has a molecular weight of 512.75 g/mol, XLogP of 8.36, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2,3,4,5,6-pentafluorophenyl)-[11-(3-propan-2-yloxypropylsulfanyl)undecyl]silane is sourced from PubChem (CID 170688824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).