pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane

C18H21F5OS — CID 54227321

IUPACpentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane
SMILESCCCCCc1ccc(COc2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C18H21F5OS/c1-2-3-4-5-15-6-8-16(9-7-15)14-24-17-10-12-18(13-11-17)25(19,20,21,22)23/h6-13H,2-5,14H2,1H3
InChIKeyQGTQMOLEPOTKDT-UHFFFAOYSA-N
MW380.42 g/mol
LogP7.66
Rot. Bonds8

About pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane

pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane (PubChem CID 54227321) has the molecular formula C18H21F5OS and a molecular weight of 380.42 g/mol. Its IUPAC name is pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane.

Molecular Properties

Compound Namepentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane
PubChem CID54227321
Molecular FormulaC18H21F5OS
Molecular Weight380.42 g/mol
Exact Mass380.12
IUPAC Namepentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane
SMILESCCCCCc1ccc(COc2ccc(S(F)(F)(F)(F)F)cc2)cc1
InChIInChI=1S/C18H21F5OS/c1-2-3-4-5-15-6-8-16(9-7-15)14-24-17-10-12-18(13-11-17)25(19,20,21,22)23/h6-13H,2-5,14H2,1H3
InChIKeyQGTQMOLEPOTKDT-UHFFFAOYSA-N
XLogP7.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.42
LogP ≤ 57.66
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

1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
pentafluoro-[4-[[4-(4-octylcyclohexyl)phenyl]methoxy]phenyl]-λ6-sulfane
CID 88523413
1-[4-[(4-pentylphenyl)methoxy]phenyl]ethanol
CID 139765630
4-[(4-butylphenoxy)methyl]aniline
CID 115492301
1-hexoxy-4-pentylbenzene
CID 54277450
4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene
CID 59265322
1-fluoro-3-[(4-hexylphenoxy)methyl]benzene
CID 123640981
5-hexyl-2-[4-[(4-pentylphenyl)methoxy]phenyl]pyrimidine
CID 14047581
1-[(Z)-1,2-difluoropent-1-enyl]-4-[(4-octylphenyl)methoxy]benzene
CID 22991350
1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene
CID 22991613
5-nonyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 15918494
5-decyl-2-[4-[(4-propylphenyl)methoxy]phenyl]pyrimidine
CID 21288757

Frequently Asked Questions

What is the IUPAC name of pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane?
The IUPAC name of pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane (CID 54227321) is pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane.
What is the SMILES notation for pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane?
The canonical SMILES for pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane is CCCCCc1ccc(COc2ccc(S(F)(F)(F)(F)F)cc2)cc1.
What is the InChIKey of pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane?
The InChIKey is QGTQMOLEPOTKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F5OS/c1-2-3-4-5-15-6-8-16(9-7-15)14-24-17-10-12-18(13-11-17)25(19,20,21,22)23/h6-13H,2-5,14H2,1H3.
What are the key properties of pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane?
pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane has a molecular weight of 380.42 g/mol, XLogP of 7.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane is sourced from PubChem (CID 54227321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).