(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate

C13H4ClF5O2 — CID 71348420

IUPAC(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1Cl
InChIInChI=1S/C13H4ClF5O2/c14-6-4-2-1-3-5(6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h1-4H
InChIKeyOFSWADGNCDTNRE-UHFFFAOYSA-N
MW322.62 g/mol
LogP4.25
Rot. Bonds2

About (2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate

(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate (PubChem CID 71348420) has the molecular formula C13H4ClF5O2 and a molecular weight of 322.62 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
PubChem CID71348420
Molecular FormulaC13H4ClF5O2
Molecular Weight322.62 g/mol
Exact Mass321.98
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
SMILESO=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1Cl
InChIInChI=1S/C13H4ClF5O2/c14-6-4-2-1-3-5(6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h1-4H
InChIKeyOFSWADGNCDTNRE-UHFFFAOYSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate
CID 129451503
2-chlorobenzenecarboperoxoic acid;hydrogen peroxide
CID 157104881
4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid
CID 129451000
2-methoxy-3-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoic acid
CID 162703095
bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
CID 54423741
(2-acetyl-6-bromo-3-methoxyphenyl) 2-chlorobenzoate
CID 5314981
(2,3,4,5,6-pentafluorophenyl) isoquinoline-5-carboxylate
CID 23436756
[(Z)-2-(2-chlorobenzoyl)oxy-1,2-bis(2-chlorophenyl)ethenyl] 2-chlorobenzoate
CID 11284367
[3-methyl-4-(2,3,4,5,6-pentafluorophenyl)sulfanyl-1-phenylpyrazol-5-yl] 2-chlorobenzoate
CID 4231569
(2,3,4,5,6-pentafluorophenyl) 4-[hydroxy(diphenyl)methyl]benzoate
CID 89011726
(2,3-dichlorophenyl) 2-fluorobenzoate
CID 91711756
bis(2,3,4,5,6-pentafluorophenyl) pyridine-2,6-dicarboxylate
CID 10553408

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate (CID 71348420) is (2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate is O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1Cl.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate?
The InChIKey is OFSWADGNCDTNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H4ClF5O2/c14-6-4-2-1-3-5(6)13(20)21-12-10(18)8(16)7(15)9(17)11(12)19/h1-4H.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate?
(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate has a molecular weight of 322.62 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate is sourced from PubChem (CID 71348420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).