[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate

C16H14F6O3S — CID 54476582

IUPAC[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C16H14F6O3S/c1-2-9-24-12-5-3-11(4-6-12)16(23)25-13-7-8-15(14(17)10-13)26(18,19,20,21)22/h3-8,10H,2,9H2,1H3
InChIKeyXMAADXPWMBNEHW-UHFFFAOYSA-N
MW400.34 g/mol
LogP6.49
Rot. Bonds6

About [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate

[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate (PubChem CID 54476582) has the molecular formula C16H14F6O3S and a molecular weight of 400.34 g/mol. Its IUPAC name is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate
PubChem CID54476582
Molecular FormulaC16H14F6O3S
Molecular Weight400.34 g/mol
Exact Mass400.06
IUPAC Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1
InChIInChI=1S/C16H14F6O3S/c1-2-9-24-12-5-3-11(4-6-12)16(23)25-13-7-8-15(14(17)10-13)26(18,19,20,21)22/h3-8,10H,2,9H2,1H3
InChIKeyXMAADXPWMBNEHW-UHFFFAOYSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.34
LogP ≤ 56.49
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

Ethyl 4-ethoxybenzoate
CID 90232
p-Anisic anhydride
CID 69928
4-Methylphenyl 4-methoxybenzoate
CID 12824316
Ethyl 4-(phenylmethoxy)benzoate
CID 191414
Methyl 4-(benzyloxy)benzoate
CID 299810
Dimethyl 4,4'-(1,2-ethanediylbis(oxy))bisbenzoate
CID 77875
Ethyl 4-(2-phenoxyethoxy)benzoate
CID 4778955
Benzoic acid, 4-(phenylmethoxy)-, phenylmethyl ester
CID 91863
Pentylphenyl methoxybenzoate
CID 94486
Benzyl benzoyloxybenzoate
CID 734597
Pentylphenyl octyloxybenzoate
CID 3016539
Benzoic acid, 4-(hexyloxy)-, 4-[(2S)-2-methylbutyl]phenyl ester
CID 21118871

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate?
The IUPAC name of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate (CID 54476582) is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate.
What is the SMILES notation for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate?
The canonical SMILES for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)cc1.
What is the InChIKey of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate?
The InChIKey is XMAADXPWMBNEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6O3S/c1-2-9-24-12-5-3-11(4-6-12)16(23)25-13-7-8-15(14(17)10-13)26(18,19,20,21)22/h3-8,10H,2,9H2,1H3.
What are the key properties of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate?
[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate has a molecular weight of 400.34 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 4-propoxybenzoate is sourced from PubChem (CID 54476582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).