3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate

C15H15F5O2S — CID 163466893

IUPAC3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCCCC1CCSCC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O2S/c16-10-9(11(17)13(19)14(20)12(10)18)15(21)22-5-1-2-8-3-6-23-7-4-8/h8H,1-7H2
InChIKeyQQSUHLPXOMNDBV-UHFFFAOYSA-N
MW354.34 g/mol
LogP4.46
Rot. Bonds5

About 3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate

3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 163466893) has the molecular formula C15H15F5O2S and a molecular weight of 354.34 g/mol. Its IUPAC name is 3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID163466893
Molecular FormulaC15H15F5O2S
Molecular Weight354.34 g/mol
Exact Mass354.07
IUPAC Name3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate
SMILESO=C(OCCCC1CCSCC1)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H15F5O2S/c16-10-9(11(17)13(19)14(20)12(10)18)15(21)22-5-1-2-8-3-6-23-7-4-8/h8H,1-7H2
InChIKeyQQSUHLPXOMNDBV-UHFFFAOYSA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 54.46
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate (CID 163466893) is 3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate is O=C(OCCCC1CCSCC1)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is QQSUHLPXOMNDBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F5O2S/c16-10-9(11(17)13(19)14(20)12(10)18)15(21)22-5-1-2-8-3-6-23-7-4-8/h8H,1-7H2.
What are the key properties of 3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate?
3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 354.34 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(thian-4-yl)propyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 163466893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).