(2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate

C15H10F4O2S — CID 91723998

IUPAC(2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate
SMILESCSc1cccc(C(=O)OCc2cc(F)c(F)c(F)c2F)c1
InChIInChI=1S/C15H10F4O2S/c1-22-10-4-2-3-8(5-10)15(20)21-7-9-6-11(16)13(18)14(19)12(9)17/h2-6H,7H2,1H3
InChIKeyDPHMTXCFSOKVEP-UHFFFAOYSA-N
MW330.30 g/mol
LogP4.32
Rot. Bonds4

About (2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate

(2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate (PubChem CID 91723998) has the molecular formula C15H10F4O2S and a molecular weight of 330.30 g/mol. Its IUPAC name is (2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate.

Molecular Properties

Compound Name(2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate
PubChem CID91723998
Molecular FormulaC15H10F4O2S
Molecular Weight330.30 g/mol
Exact Mass330.03
IUPAC Name(2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate
SMILESCSc1cccc(C(=O)OCc2cc(F)c(F)c(F)c2F)c1
InChIInChI=1S/C15H10F4O2S/c1-22-10-4-2-3-8(5-10)15(20)21-7-9-6-11(16)13(18)14(19)12(9)17/h2-6H,7H2,1H3
InChIKeyDPHMTXCFSOKVEP-UHFFFAOYSA-N
XLogP4.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Benzoic acid, 2-(methylthio)-, methyl ester
CID 279586
Methyl 4-(methylthio)benzoate
CID 123201
Mls002667962
CID 245826
Benzoic acid, (2-fluorophenyl)methyl ester
CID 44587007
Benzoic acid, (3-fluorophenyl)methyl ester
CID 44587008
4-Fluorobenzyl benzoate
CID 44587009
Methyl 2-[(2-methoxy-2-oxoethyl)thio]benzoate
CID 223910
Pentafluorobenzoic acid, benzyl ester
CID 517856
Methyl 3-((phenylthio)methyl)benzoate
CID 15664721
Methyl 3-mercaptobenzoate
CID 4362804
3-Pentadeca-1,3,6-trienylsulfanyl-benzoic acid methyl ester
CID 14632687
3-Pentadeca-1,3-dien-6-ynylsulfanyl-benzoic acid methyl ester
CID 14632693

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate?
The IUPAC name of (2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate (CID 91723998) is (2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate.
What is the SMILES notation for (2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate?
The canonical SMILES for (2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate is CSc1cccc(C(=O)OCc2cc(F)c(F)c(F)c2F)c1.
What is the InChIKey of (2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate?
The InChIKey is DPHMTXCFSOKVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O2S/c1-22-10-4-2-3-8(5-10)15(20)21-7-9-6-11(16)13(18)14(19)12(9)17/h2-6H,7H2,1H3.
What are the key properties of (2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate?
(2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate has a molecular weight of 330.30 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetrafluorophenyl)methyl 3-methylsulfanylbenzoate is sourced from PubChem (CID 91723998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).