(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane

C37H51F3OS — CID 69116517

IUPAC(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(S(c2ccccc2)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C37H51F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-32-41-33-28-30-36(31-29-33)42(37(38,39)40,34-24-19-17-20-25-34)35-26-21-18-22-27-35/h17-22,24-31H,2-16,23,32H2,1H3
InChIKeyFQSYJKLIGNFECW-UHFFFAOYSA-N
MW600.88 g/mol
LogP13.13
Rot. Bonds21

About (4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane

(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane (PubChem CID 69116517) has the molecular formula C37H51F3OS and a molecular weight of 600.88 g/mol. Its IUPAC name is (4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane.

Molecular Properties

Compound Name(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
PubChem CID69116517
Molecular FormulaC37H51F3OS
Molecular Weight600.88 g/mol
Exact Mass600.36
IUPAC Name(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(S(c2ccccc2)(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C37H51F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-32-41-33-28-30-36(31-29-33)42(37(38,39)40,34-24-19-17-20-25-34)35-26-21-18-22-27-35/h17-22,24-31H,2-16,23,32H2,1H3
InChIKeyFQSYJKLIGNFECW-UHFFFAOYSA-N
XLogP13.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[(4-octadecoxyphenyl)-diphenyl-λ4-sulfanyl]-(trifluoromethylsulfonyl)oxidanium
CID 90936085
bis[bis(4-octoxyphenyl)-phenyl-λ4-sulfanyl] 1,1,2,2,3,3-hexafluoropropane-1,3-disulfonate
CID 141160663
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
bis(4-octadecoxyphenyl)-phenylsulfanium;trifluoromethanesulfonate
CID 22342206
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
pentoxybenzene;undecane
CID 174778179
(4-pentoxyphenyl)-diphenylsulfanium;trifluoromethanesulfonate
CID 158064907
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-decoxyphenyl)-phenylphosphane;trifluoromethanesulfonic acid
CID 162622791
diphenyl-(4-undecoxyphenyl)sulfanium;2,2,2-trifluoroacetate
CID 172843882
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210

Frequently Asked Questions

What is the IUPAC name of (4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane?
The IUPAC name of (4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane (CID 69116517) is (4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane.
What is the SMILES notation for (4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane?
The canonical SMILES for (4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane is CCCCCCCCCCCCCCCCCCOc1ccc(S(c2ccccc2)(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane?
The InChIKey is FQSYJKLIGNFECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51F3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-23-32-41-33-28-30-36(31-29-33)42(37(38,39)40,34-24-19-17-20-25-34)35-26-21-18-22-27-35/h17-22,24-31H,2-16,23,32H2,1H3.
What are the key properties of (4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane?
(4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane has a molecular weight of 600.88 g/mol, XLogP of 13.13, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octadecoxyphenyl)-diphenyl-(trifluoromethyl)-λ4-sulfane is sourced from PubChem (CID 69116517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).