2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate

C15H3F4I4O7S- — CID 153471599

IUPAC2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate
SMILESCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C15H4F4I4O7S/c1-29-14(24)2-3(9(21)11(23)10(22)8(2)20)15(25)30-12-4(16)6(18)13(31(26,27)28)7(19)5(12)17/h1H3,(H,26,27,28)/p-1
InChIKeyNMAICMREEACRSQ-UHFFFAOYSA-M
MW910.86 g/mol
LogP4.57
Rot. Bonds4

About 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate

2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate (PubChem CID 153471599) has the molecular formula C15H3F4I4O7S- and a molecular weight of 910.86 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate
PubChem CID153471599
Molecular FormulaC15H3F4I4O7S-
Molecular Weight910.86 g/mol
Exact Mass910.57
IUPAC Name2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate
SMILESCOC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F
InChIInChI=1S/C15H4F4I4O7S/c1-29-14(24)2-3(9(21)11(23)10(22)8(2)20)15(25)30-12-4(16)6(18)13(31(26,27)28)7(19)5(12)17/h1H3,(H,26,27,28)/p-1
InChIKeyNMAICMREEACRSQ-UHFFFAOYSA-M
XLogP4.57
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500910.86
LogP ≤ 54.57
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3,5,6-Tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonate
CID 153464166
2,3,5,6-Tetrafluoro-4-(2,3,6-triiodobenzoyl)oxybenzenesulfonic acid
CID 153464167
2,3,5,6-Tetrafluoro-4-(2-fluoro-5-iodobenzoyl)oxybenzenesulfonate
CID 153471578
2,3,5,6-Tetrafluoro-4-[2,3,4,5-tetraiodo-6-[(2-methyloxetan-2-yl)methoxycarbonyl]benzoyl]oxybenzenesulfonate
CID 153471580
2,3,5,6-Tetrafluoro-4-(2-iodobenzoyl)oxybenzenesulfonate
CID 153471584
4-(2-Cyclopentyloxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471586
4-(3-Acetyloxy-4-iodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471587
2,3,5,6-Tetrafluoro-4-(2,3,5,6-tetraiodobenzoyl)oxybenzenesulfonate
CID 153471588
4-[4-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxycyclohexanecarbonyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471596
4-[3-(2-Carboxy-3,4,5,6-tetraiodobenzoyl)oxyprop-2-ynoyloxy]-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471606
2,3,5,6-Tetrafluoro-4-(2-fluoro-6-iodobenzoyl)oxybenzenesulfonate
CID 153471612
4-(2-Ethoxycarbonyl-3,4,5,6-tetraiodobenzoyl)oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 153471615

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate?
The IUPAC name of 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate (CID 153471599) is 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate is COC(=O)c1c(I)c(I)c(I)c(I)c1C(=O)Oc1c(F)c(F)c(S(=O)(=O)[O-])c(F)c1F.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate?
The InChIKey is NMAICMREEACRSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H4F4I4O7S/c1-29-14(24)2-3(9(21)11(23)10(22)8(2)20)15(25)30-12-4(16)6(18)13(31(26,27)28)7(19)5(12)17/h1H3,(H,26,27,28)/p-1.
What are the key properties of 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate?
2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate has a molecular weight of 910.86 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-(2,3,4,5-tetraiodo-6-methoxycarbonylbenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 153471599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).