[4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate

C22H25F5O3S — CID 88523492

IUPAC[4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate
SMILESCCCOC1CCC(c2ccc(C(=O)Oc3ccc(S(F)(F)(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C22H25F5O3S/c1-2-15-29-19-9-7-17(8-10-19)16-3-5-18(6-4-16)22(28)30-20-11-13-21(14-12-20)31(23,24,25,26)27/h3-6,11-14,17,19H,2,7-10,15H2,1H3
InChIKeyVWOFLDKBONPXGY-UHFFFAOYSA-N
MW464.50 g/mol
LogP8.02
Rot. Bonds7

About [4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate

[4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate (PubChem CID 88523492) has the molecular formula C22H25F5O3S and a molecular weight of 464.50 g/mol. Its IUPAC name is [4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate.

Molecular Properties

Compound Name[4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate
PubChem CID88523492
Molecular FormulaC22H25F5O3S
Molecular Weight464.50 g/mol
Exact Mass464.14
IUPAC Name[4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate
SMILESCCCOC1CCC(c2ccc(C(=O)Oc3ccc(S(F)(F)(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C22H25F5O3S/c1-2-15-29-19-9-7-17(8-10-19)16-3-5-18(6-4-16)22(28)30-20-11-13-21(14-12-20)31(23,24,25,26)27/h3-6,11-14,17,19H,2,7-10,15H2,1H3
InChIKeyVWOFLDKBONPXGY-UHFFFAOYSA-N
XLogP8.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.50
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate
CID 173376394
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate
CID 20724479
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
[4-(silylmethyl)phenyl] 4-(4-methylcyclohexyl)benzoate
CID 123393193
[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate
CID 87652015
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate
CID 139856096
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
CID 23334828
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865

Frequently Asked Questions

What is the IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate?
The IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate (CID 88523492) is [4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate.
What is the SMILES notation for [4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate?
The canonical SMILES for [4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate is CCCOC1CCC(c2ccc(C(=O)Oc3ccc(S(F)(F)(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of [4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate?
The InChIKey is VWOFLDKBONPXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5O3S/c1-2-15-29-19-9-7-17(8-10-19)16-3-5-18(6-4-16)22(28)30-20-11-13-21(14-12-20)31(23,24,25,26)27/h3-6,11-14,17,19H,2,7-10,15H2,1H3.
What are the key properties of [4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate?
[4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate has a molecular weight of 464.50 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate is sourced from PubChem (CID 88523492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).