ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid

C16H12F8O8S — CID 87347441

IUPACethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid
SMILESCOc1c(F)c(F)cc(C(=O)O)c1F.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.OCCO
InChIInChI=1S/C8H5F3O3.C6HF5O3S.C2H6O2/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;3-1-2-4/h2H,1H3,(H,12,13);(H,12,13,14);3-4H,1-2H2
InChIKeyAPNJWOYXTOHTEQ-UHFFFAOYSA-N
MW516.32 g/mol
LogP2.41
Rot. Bonds4

About ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid

ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid (PubChem CID 87347441) has the molecular formula C16H12F8O8S and a molecular weight of 516.32 g/mol. Its IUPAC name is ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid.

Molecular Properties

Compound Nameethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid
PubChem CID87347441
Molecular FormulaC16H12F8O8S
Molecular Weight516.32 g/mol
Exact Mass516.01
IUPAC Nameethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid
SMILESCOc1c(F)c(F)cc(C(=O)O)c1F.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.OCCO
InChIInChI=1S/C8H5F3O3.C6HF5O3S.C2H6O2/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;3-1-2-4/h2H,1H3,(H,12,13);(H,12,13,14);3-4H,1-2H2
InChIKeyAPNJWOYXTOHTEQ-UHFFFAOYSA-N
XLogP2.41
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.32
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid?
The IUPAC name of ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid (CID 87347441) is ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid.
What is the SMILES notation for ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid?
The canonical SMILES for ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid is COc1c(F)c(F)cc(C(=O)O)c1F.O=S(=O)(O)c1c(F)c(F)c(F)c(F)c1F.OCCO.
What is the InChIKey of ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid?
The InChIKey is APNJWOYXTOHTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3O3.C6HF5O3S.C2H6O2/c1-14-7-5(10)3(8(12)13)2-4(9)6(7)11;7-1-2(8)4(10)6(15(12,13)14)5(11)3(1)9;3-1-2-4/h2H,1H3,(H,12,13);(H,12,13,14);3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid?
ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid has a molecular weight of 516.32 g/mol, XLogP of 2.41, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2,3,4,5,6-pentafluorobenzenesulfonic acid;2,4,5-trifluoro-3-methoxybenzoic acid is sourced from PubChem (CID 87347441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).