[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate

C16H14F6O2S — CID 58756009

IUPAC[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)c(C)c1
InChIInChI=1S/C16H14F6O2S/c1-9-6-10(2)15(11(3)7-9)16(23)24-12-4-5-14(13(17)8-12)25(18,19,20,21)22/h4-8H,1-3H3
InChIKeyXYSMECVXIUBMCF-UHFFFAOYSA-N
MW384.34 g/mol
LogP6.63
Rot. Bonds3

About [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate

[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate (PubChem CID 58756009) has the molecular formula C16H14F6O2S and a molecular weight of 384.34 g/mol. Its IUPAC name is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
PubChem CID58756009
Molecular FormulaC16H14F6O2S
Molecular Weight384.34 g/mol
Exact Mass384.06
IUPAC Name[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)c(C)c1
InChIInChI=1S/C16H14F6O2S/c1-9-6-10(2)15(11(3)7-9)16(23)24-12-4-5-14(13(17)8-12)25(18,19,20,21)22/h4-8H,1-3H3
InChIKeyXYSMECVXIUBMCF-UHFFFAOYSA-N
XLogP6.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.34
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate (CID 58756009) is [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)Oc2ccc(S(F)(F)(F)(F)F)c(F)c2)c(C)c1.
What is the InChIKey of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate?
The InChIKey is XYSMECVXIUBMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6O2S/c1-9-6-10(2)15(11(3)7-9)16(23)24-12-4-5-14(13(17)8-12)25(18,19,20,21)22/h4-8H,1-3H3.
What are the key properties of [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate?
[3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate has a molecular weight of 384.34 g/mol, XLogP of 6.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 58756009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).