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

C16H15F5O2S — CID 58755970

IUPAC[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(S(F)(F)(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C16H15F5O2S/c1-10-8-11(2)15(12(3)9-10)16(22)23-13-4-6-14(7-5-13)24(17,18,19,20)21/h4-9H,1-3H3
InChIKeyGXLSDRAZBTWKNN-UHFFFAOYSA-N
MW366.35 g/mol
LogP6.49
Rot. Bonds3

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

[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate (PubChem CID 58755970) has the molecular formula C16H15F5O2S and a molecular weight of 366.35 g/mol. Its IUPAC name is [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
PubChem CID58755970
Molecular FormulaC16H15F5O2S
Molecular Weight366.35 g/mol
Exact Mass366.07
IUPAC Name[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)Oc2ccc(S(F)(F)(F)(F)F)cc2)c(C)c1
InChIInChI=1S/C16H15F5O2S/c1-10-8-11(2)15(12(3)9-10)16(22)23-13-4-6-14(7-5-13)24(17,18,19,20)21/h4-9H,1-3H3
InChIKeyGXLSDRAZBTWKNN-UHFFFAOYSA-N
XLogP6.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.35
LogP ≤ 56.49
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 [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate?
The IUPAC name of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate (CID 58755970) is [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate.
What is the SMILES notation for [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate?
The canonical SMILES for [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)Oc2ccc(S(F)(F)(F)(F)F)cc2)c(C)c1.
What is the InChIKey of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate?
The InChIKey is GXLSDRAZBTWKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5O2S/c1-10-8-11(2)15(12(3)9-10)16(22)23-13-4-6-14(7-5-13)24(17,18,19,20)21/h4-9H,1-3H3.
What are the key properties of [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate?
[4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate has a molecular weight of 366.35 g/mol, XLogP of 6.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pentafluoro-λ6-sulfanyl)phenyl] 2,4,6-trimethylbenzoate is sourced from PubChem (CID 58755970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).