1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene

C17H17ClF2O2S — CID 151713420

IUPAC1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene
SMILESO=S(c1ccccc1)C(F)(F)CCCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClF2O2S/c18-14-8-10-15(11-9-14)22-13-5-4-12-17(19,20)23(21)16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-13H2
InChIKeyRHAMACLXBPCMHS-UHFFFAOYSA-N
MW358.84 g/mol
LogP5.29
Rot. Bonds8

About 1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene

1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene (PubChem CID 151713420) has the molecular formula C17H17ClF2O2S and a molecular weight of 358.84 g/mol. Its IUPAC name is 1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene.

Molecular Properties

Compound Name1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene
PubChem CID151713420
Molecular FormulaC17H17ClF2O2S
Molecular Weight358.84 g/mol
Exact Mass358.06
IUPAC Name1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene
SMILESO=S(c1ccccc1)C(F)(F)CCCCOc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClF2O2S/c18-14-8-10-15(11-9-14)22-13-5-4-12-17(19,20)23(21)16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-13H2
InChIKeyRHAMACLXBPCMHS-UHFFFAOYSA-N
XLogP5.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.84
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene?
The IUPAC name of 1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene (CID 151713420) is 1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene.
What is the SMILES notation for 1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene?
The canonical SMILES for 1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene is O=S(c1ccccc1)C(F)(F)CCCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene?
The InChIKey is RHAMACLXBPCMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF2O2S/c18-14-8-10-15(11-9-14)22-13-5-4-12-17(19,20)23(21)16-6-2-1-3-7-16/h1-3,6-11H,4-5,12-13H2.
What are the key properties of 1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene?
1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene has a molecular weight of 358.84 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzenesulfinyl)-5,5-difluoropentoxy]-4-chlorobenzene is sourced from PubChem (CID 151713420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).