2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid

C16H7F4I3O7S — CID 176596739

IUPAC2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid
SMILESO=C(OCCOC(=O)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H7F4I3O7S/c17-9-8(10(18)12(20)14(11(9)19)31(26,27)28)16(25)30-2-1-29-15(24)6-3-5(21)4-7(22)13(6)23/h3-4H,1-2H2,(H,26,27,28)
InChIKeyJPDKPXWMFOGBBS-UHFFFAOYSA-N
MW800.00 g/mol
LogP4.32
Rot. Bonds6

About 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid

2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid (PubChem CID 176596739) has the molecular formula C16H7F4I3O7S and a molecular weight of 800.00 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid
PubChem CID176596739
Molecular FormulaC16H7F4I3O7S
Molecular Weight800.00 g/mol
Exact Mass799.70
IUPAC Name2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid
SMILESO=C(OCCOC(=O)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1cc(I)cc(I)c1I
InChIInChI=1S/C16H7F4I3O7S/c17-9-8(10(18)12(20)14(11(9)19)31(26,27)28)16(25)30-2-1-29-15(24)6-3-5(21)4-7(22)13(6)23/h3-4H,1-2H2,(H,26,27,28)
InChIKeyJPDKPXWMFOGBBS-UHFFFAOYSA-N
XLogP4.32
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500800.00
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,4,5,7,8-hexafluoro-6-[2-(2,3,5-triiodobenzoyl)oxyethoxy]naphthalene-2-sulfonic acid
CID 176596798
2,3,5,6-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonic acid
CID 153471718
1,1,2,2-tetrafluoro-4-(2,3,5-triiodobenzoyl)oxybutane-1-sulfonic acid
CID 138646572
2,3-difluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzenesulfonic acid
CID 153471677
2,3,5,6-tetrafluoro-4-[4-(2,3,5-triiodobenzoyl)oxybutanoyloxy]benzoate
CID 153468022
2-(methylamino)ethyl 2,3,5-triiodobenzoate
CID 146366052
2-[3-(2,3,5-triiodobenzoyl)oxypropanoyloxy]ethanesulfonate
CID 153471793
ethenyl-[2-(2,3,5-triiodobenzoyl)oxyethyl]azanium
CID 152918114
2,3,5,6-tetrafluoro-4-[2-(4-iodobenzoyl)oxyethoxy]benzenesulfonic acid
CID 176596866
4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131906
2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid
CID 177131759
3-nitro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonate
CID 176596861

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid?
The IUPAC name of 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid (CID 176596739) is 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid is O=C(OCCOC(=O)c1c(F)c(F)c(S(=O)(=O)O)c(F)c1F)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid?
The InChIKey is JPDKPXWMFOGBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7F4I3O7S/c17-9-8(10(18)12(20)14(11(9)19)31(26,27)28)16(25)30-2-1-29-15(24)6-3-5(21)4-7(22)13(6)23/h3-4H,1-2H2,(H,26,27,28).
What are the key properties of 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid?
2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid has a molecular weight of 800.00 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-[2-(2,3,5-triiodobenzoyl)oxyethoxycarbonyl]benzenesulfonic acid is sourced from PubChem (CID 176596739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).