1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene

C19H15F9OS — CID 100984267

IUPAC1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCOc1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H15F9OS/c20-16(21,17(22,23)18(24,25)19(26,27)28)9-10-30-12-29-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2
InChIKeyLBCNBRBZYUMRCM-UHFFFAOYSA-N
MW462.38 g/mol
LogP7.28
Rot. Bonds9

About 1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene

1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene (PubChem CID 100984267) has the molecular formula C19H15F9OS and a molecular weight of 462.38 g/mol. Its IUPAC name is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene.

Molecular Properties

Compound Name1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene
PubChem CID100984267
Molecular FormulaC19H15F9OS
Molecular Weight462.38 g/mol
Exact Mass462.07
IUPAC Name1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCOc1cccc(-c2ccccc2)c1
InChIInChI=1S/C19H15F9OS/c20-16(21,17(22,23)18(24,25)19(26,27)28)9-10-30-12-29-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2
InChIKeyLBCNBRBZYUMRCM-UHFFFAOYSA-N
XLogP7.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene?
The IUPAC name of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene (CID 100984267) is 1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene.
What is the SMILES notation for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene?
The canonical SMILES for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCSCOc1cccc(-c2ccccc2)c1.
What is the InChIKey of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene?
The InChIKey is LBCNBRBZYUMRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F9OS/c20-16(21,17(22,23)18(24,25)19(26,27)28)9-10-30-12-29-15-8-4-7-14(11-15)13-5-2-1-3-6-13/h1-8,11H,9-10,12H2.
What are the key properties of 1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene?
1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene has a molecular weight of 462.38 g/mol, XLogP of 7.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3,4,4,5,5,6,6,6-nonafluorohexylsulfanylmethoxy)-3-phenylbenzene is sourced from PubChem (CID 100984267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).