1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride

C20H22F5OS-5 — CID 19993281

IUPAC1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride
SMILESCCCCCCOc1ccc(C#CSc2ccccc2)cc1.[F-].[F-].[F-].[F-].[F-]
InChIInChI=1S/C20H22OS.5FH/c1-2-3-4-8-16-21-19-13-11-18(12-14-19)15-17-22-20-9-6-5-7-10-20;;;;;/h5-7,9-14H,2-4,8,16H2,1H3;5*1H/p-5
InChIKeyQMFMWCDBHFIBON-UHFFFAOYSA-I
MW405.45 g/mol
LogP-9.23
Rot. Bonds7

About 1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride

1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride (PubChem CID 19993281) has the molecular formula C20H22F5OS-5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride.

Molecular Properties

Compound Name1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride
PubChem CID19993281
Molecular FormulaC20H22F5OS-5
Molecular Weight405.45 g/mol
Exact Mass405.13
IUPAC Name1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride
SMILESCCCCCCOc1ccc(C#CSc2ccccc2)cc1.[F-].[F-].[F-].[F-].[F-]
InChIInChI=1S/C20H22OS.5FH/c1-2-3-4-8-16-21-19-13-11-18(12-14-19)15-17-22-20-9-6-5-7-10-20;;;;;/h5-7,9-14H,2-4,8,16H2,1H3;5*1H/p-5
InChIKeyQMFMWCDBHFIBON-UHFFFAOYSA-I
XLogP-9.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 5-9.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-pentoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993028
1-butoxy-4-(2-phenylsulfanylethynyl)benzene
CID 19993335
1-pentoxy-4-(2-phenylethynyl)benzene
CID 139636214
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
pentoxybenzene;undecane
CID 174778179
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-butoxy-4-[2-[4-(4-phenylbuta-1,3-diynyl)phenyl]ethynyl]benzene
CID 141226399
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
3,6-bis[2-(4-octoxyphenyl)ethynyl]pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 22677063
phenyl-(4-undecoxyphenyl)diazene
CID 162717560

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride?
The IUPAC name of 1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride (CID 19993281) is 1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride.
What is the SMILES notation for 1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride?
The canonical SMILES for 1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride is CCCCCCOc1ccc(C#CSc2ccccc2)cc1.[F-].[F-].[F-].[F-].[F-].
What is the InChIKey of 1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride?
The InChIKey is QMFMWCDBHFIBON-UHFFFAOYSA-I. The full InChI is InChI=1S/C20H22OS.5FH/c1-2-3-4-8-16-21-19-13-11-18(12-14-19)15-17-22-20-9-6-5-7-10-20;;;;;/h5-7,9-14H,2-4,8,16H2,1H3;5*1H/p-5.
What are the key properties of 1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride?
1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride has a molecular weight of 405.45 g/mol, XLogP of -9.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-4-(2-phenylsulfanylethynyl)benzene pentafluoride is sourced from PubChem (CID 19993281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).