phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride

C21H29F5O3S — CID 67939432

IUPACphenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride
SMILESCCOC1CCC(c2ccc(C(=O)OSc3ccccc3)cc2)CC1.F.F.F.F.F
InChIInChI=1S/C21H24O3S.5FH/c1-2-23-19-14-12-17(13-15-19)16-8-10-18(11-9-16)21(22)24-25-20-6-4-3-5-7-20;;;;;/h3-11,17,19H,2,12-15H2,1H3;5*1H
InChIKeyXWFBDKKEPOEVBJ-UHFFFAOYSA-N
MW456.52 g/mol
LogP6.38
Rot. Bonds6

About phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride

phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride (PubChem CID 67939432) has the molecular formula C21H29F5O3S and a molecular weight of 456.52 g/mol. Its IUPAC name is phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride.

Molecular Properties

Compound Namephenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride
PubChem CID67939432
Molecular FormulaC21H29F5O3S
Molecular Weight456.52 g/mol
Exact Mass456.18
IUPAC Namephenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride
SMILESCCOC1CCC(c2ccc(C(=O)OSc3ccccc3)cc2)CC1.F.F.F.F.F
InChIInChI=1S/C21H24O3S.5FH/c1-2-23-19-14-12-17(13-15-19)16-8-10-18(11-9-16)21(22)24-25-20-6-4-3-5-7-20;;;;;/h3-11,17,19H,2,12-15H2,1H3;5*1H
InChIKeyXWFBDKKEPOEVBJ-UHFFFAOYSA-N
XLogP6.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenylsulfanyl 4-(4-pentoxycyclohexyl)benzoate
CID 19993026
[4-(4-ethoxycyclohexyl)cyclohexyl]benzene
CID 148800849
phenylsulfanyl 4-(4-octylphenyl)cyclohexane-1-carboxylate;pentahydrofluoride
CID 67939402
phenyl 4-[4-(phenoxymethoxy)cyclohexyl]benzoate
CID 20724479
phenylsulfanyl 4-(4-hexylphenyl)cyclohexane-1-carboxylate
CID 19993171
(4-phenylcyclohexyl) 4-(cyclohexyloxymethoxy)benzoate
CID 20724337
2-(4-ethoxycyclohexyl)ethynylsulfanylbenzene;pentahydrofluoride
CID 67939393
1-(4-phenylcyclohexyl)propan-1-one
CID 13042788
1-[4-(4-ethoxycyclohexyl)cyclohexyl]-4-(2-phenylpropyl)benzene
CID 21052580
(4-propylcyclohexyl) 4-[4-[(2S)-2-phenylpropyl]cyclohexyl]benzoate
CID 58698956
[4-(pentafluoro-λ6-sulfanyl)phenyl] 4-(4-propoxycyclohexyl)benzoate
CID 88523492
(4-sulfanylphenyl) 4-(4-octoxycyclohexyl)benzoate
CID 173376394

Frequently Asked Questions

What is the IUPAC name of phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride?
The IUPAC name of phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride (CID 67939432) is phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride.
What is the SMILES notation for phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride?
The canonical SMILES for phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride is CCOC1CCC(c2ccc(C(=O)OSc3ccccc3)cc2)CC1.F.F.F.F.F.
What is the InChIKey of phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride?
The InChIKey is XWFBDKKEPOEVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3S.5FH/c1-2-23-19-14-12-17(13-15-19)16-8-10-18(11-9-16)21(22)24-25-20-6-4-3-5-7-20;;;;;/h3-11,17,19H,2,12-15H2,1H3;5*1H.
What are the key properties of phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride?
phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride has a molecular weight of 456.52 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenylsulfanyl 4-(4-ethoxycyclohexyl)benzoate;pentahydrofluoride is sourced from PubChem (CID 67939432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).