[5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate

C19H16F6O2S — CID 163297672

IUPAC[5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCCC(F)(F)Sc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C19H16F6O2S/c1-11-4-6-12(7-5-11)18(26)27-9-3-2-8-19(24,25)28-17-15(22)13(20)10-14(21)16(17)23/h4-7,10H,2-3,8-9H2,1H3
InChIKeyYXSQXZVRVBASFD-UHFFFAOYSA-N
MW422.39 g/mol
LogP6.26
Rot. Bonds8

About [5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate

[5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate (PubChem CID 163297672) has the molecular formula C19H16F6O2S and a molecular weight of 422.39 g/mol. Its IUPAC name is [5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate.

Molecular Properties

Compound Name[5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate
PubChem CID163297672
Molecular FormulaC19H16F6O2S
Molecular Weight422.39 g/mol
Exact Mass422.08
IUPAC Name[5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)OCCCCC(F)(F)Sc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C19H16F6O2S/c1-11-4-6-12(7-5-11)18(26)27-9-3-2-8-19(24,25)28-17-15(22)13(20)10-14(21)16(17)23/h4-7,10H,2-3,8-9H2,1H3
InChIKeyYXSQXZVRVBASFD-UHFFFAOYSA-N
XLogP6.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.39
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 4-(trifluoromethyl)benzoate
CID 521827
Benzoic acid, 4,4'-sulfonylbis-, 1,1'-dibutyl ester
CID 77592
4-Trifluoromethylbenzoic anhydride
CID 2760733
Methyl 4-[({3-[(4-methylphenyl)sulfonyl]propanoyl}oxy)methyl]benzoate
CID 1303299
(E)-ethyl 4-styrylbenzoate
CID 5907907
Benzoic acid, 4-methyl-, (4-methylphenyl)methyl ester
CID 88787
US9771320, Example 70
CID 118220708
(E)-Diethyl 4,4'-(ethene-1,2-diyl)dibenzoate
CID 5818438
Methyl 3''-fluoro-4''-(trifluoromethyl)biphenyl-4-carboxylate
CID 44590436
Benzoic acid, 2-[3,5-di(trifluoromethyl)benzoylthio]-, methyl ester
CID 617818
Ethyl 4-[(nonafluorobutyl)sulfanyl]benzoate
CID 138396364
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctyl 4'-[(2S)-2-methylbutyl][1,1'-biphenyl]-4-carboxylate
CID 138396497

Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate?
The IUPAC name of [5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate (CID 163297672) is [5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate.
What is the SMILES notation for [5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate?
The canonical SMILES for [5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate is Cc1ccc(C(=O)OCCCCC(F)(F)Sc2c(F)c(F)cc(F)c2F)cc1.
What is the InChIKey of [5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate?
The InChIKey is YXSQXZVRVBASFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O2S/c1-11-4-6-12(7-5-11)18(26)27-9-3-2-8-19(24,25)28-17-15(22)13(20)10-14(21)16(17)23/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of [5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate?
[5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate has a molecular weight of 422.39 g/mol, XLogP of 6.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-difluoro-5-(2,3,5,6-tetrafluorophenyl)sulfanylpentyl] 4-methylbenzoate is sourced from PubChem (CID 163297672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).