2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate

C28H8F13O7-3 — CID 158920883

IUPAC2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate
SMILESCOc1c(F)c(F)c(C(=O)[O-])c(F)c1F.O=C([O-])c1c(F)c(F)c(-c2ccccc2)c(F)c1F.O=C([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H6F4O2.C8H4F4O3.C7HF5O2/c14-9-7(6-4-2-1-3-5-6)10(15)12(17)8(11(9)16)13(18)19;1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-5H,(H,18,19);1H3,(H,13,14);(H,13,14)/p-3
InChIKeyJHUXPYGMUODMTP-UHFFFAOYSA-K
MW703.34 g/mol
LogP3.63
Rot. Bonds5

About 2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate

2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate (PubChem CID 158920883) has the molecular formula C28H8F13O7-3 and a molecular weight of 703.34 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate.

Molecular Properties

Compound Name2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate
PubChem CID158920883
Molecular FormulaC28H8F13O7-3
Molecular Weight703.34 g/mol
Exact Mass703.01
IUPAC Name2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate
SMILESCOc1c(F)c(F)c(C(=O)[O-])c(F)c1F.O=C([O-])c1c(F)c(F)c(-c2ccccc2)c(F)c1F.O=C([O-])c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C13H6F4O2.C8H4F4O3.C7HF5O2/c14-9-7(6-4-2-1-3-5-6)10(15)12(17)8(11(9)16)13(18)19;1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-5H,(H,18,19);1H3,(H,13,14);(H,13,14)/p-3
InChIKeyJHUXPYGMUODMTP-UHFFFAOYSA-K
XLogP3.63
TPSA129.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(2,2-dimethylpropanoylamino)-4,6-difluoro-3-methoxy-5-phenylbenzoic acid
CID 90257819
5-fluoro-2,3-dihydroxy-4-methoxy-6-phenylbenzaldehyde
CID 175743152
1,2,3,4,5-pentafluoro-6-[4-(4-phenylphenyl)phenyl]benzene
CID 102031632
[4-(2,3,5,6-tetrafluoro-4-methoxyphenyl)phenyl]methylphosphonic acid
CID 132968810
1,2,4,5-tetrafluoro-3-(4-methoxyphenyl)-6-phenoxybenzene
CID 178069232
sodium;2,3,4,5,6-pentafluorobenzoate;hydrate
CID 155734252
2,3-difluoro-9-(2,3,4,5,6-pentafluorophenyl)-10-(2,3,5,6-tetrafluoro-4-methoxyphenyl)anthracene
CID 87458041
3-(4-methoxyphenyl)quinoline-2,4-dicarboxylate
CID 5216026
4-methoxy-2,3,5-trimethyl-6-phenylphenol;phosphoric acid
CID 160922447
1,1'-biphenyl;palladium(2+);diacetate
CID 173036521
(2,3,4,5,6-pentafluorophenyl) 2-(4-phenylphenoxy)acetate
CID 87804804
3-methoxy-5-methoxycarbonyl-4-phenylfuran-2-carboxylic acid
CID 58657035

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate?
The IUPAC name of 2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate (CID 158920883) is 2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate.
What is the SMILES notation for 2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate?
The canonical SMILES for 2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate is COc1c(F)c(F)c(C(=O)[O-])c(F)c1F.O=C([O-])c1c(F)c(F)c(-c2ccccc2)c(F)c1F.O=C([O-])c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate?
The InChIKey is JHUXPYGMUODMTP-UHFFFAOYSA-K. The full InChI is InChI=1S/C13H6F4O2.C8H4F4O3.C7HF5O2/c14-9-7(6-4-2-1-3-5-6)10(15)12(17)8(11(9)16)13(18)19;1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12;8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h1-5H,(H,18,19);1H3,(H,13,14);(H,13,14)/p-3.
What are the key properties of 2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate?
2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate has a molecular weight of 703.34 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluorobenzoate;2,3,5,6-tetrafluoro-4-methoxybenzoate;2,3,5,6-tetrafluoro-4-phenylbenzoate is sourced from PubChem (CID 158920883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).