4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid

C28H12I8O9S — CID 177131831

IUPAC4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid
SMILESO=C(OCc1cc(OC(=O)c2c(I)cc(I)cc2I)cc(OC(=O)c2c(I)cc(I)cc2I)c1)c1cc(I)c(S(=O)(=O)O)c(I)c1
InChIInChI=1S/C28H12I8O9S/c29-13-5-17(31)23(18(32)6-13)27(38)44-15-1-11(2-16(9-15)45-28(39)24-19(33)7-14(30)8-20(24)34)10-43-26(37)12-3-21(35)25(22(36)4-12)46(40,41)42/h1-9H,10H2,(H,40,41,42)
InChIKeyIEKRAFITYKRSSF-UHFFFAOYSA-N
MW1539.69 g/mol
LogP9.57
Rot. Bonds8

About 4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid

4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid (PubChem CID 177131831) has the molecular formula C28H12I8O9S and a molecular weight of 1539.69 g/mol. Its IUPAC name is 4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid.

Molecular Properties

Compound Name4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid
PubChem CID177131831
Molecular FormulaC28H12I8O9S
Molecular Weight1539.69 g/mol
Exact Mass1539.26
IUPAC Name4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid
SMILESO=C(OCc1cc(OC(=O)c2c(I)cc(I)cc2I)cc(OC(=O)c2c(I)cc(I)cc2I)c1)c1cc(I)c(S(=O)(=O)O)c(I)c1
InChIInChI=1S/C28H12I8O9S/c29-13-5-17(31)23(18(32)6-13)27(38)44-15-1-11(2-16(9-15)45-28(39)24-19(33)7-14(30)8-20(24)34)10-43-26(37)12-3-21(35)25(22(36)4-12)46(40,41)42/h1-9H,10H2,(H,40,41,42)
InChIKeyIEKRAFITYKRSSF-UHFFFAOYSA-N
XLogP9.57
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001539.69
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

4-[3,5-bis[(2,3,5-triiodobenzoyl)oxy]benzoyl]oxy-2,6-diiodobenzenesulfonic acid
CID 177131906
2,6-diiodo-4-(2,3,4,5,6-pentabromobenzoyl)oxybenzenesulfonic acid
CID 177131529
4-[2,2-bis[(2,4,6-triiodobenzoyl)oxymethyl]butanoyloxy]-2,6-diiodobenzenesulfonic acid
CID 177131549
2,6-diiodo-4-(3-iodobenzoyl)oxybenzenesulfonic acid
CID 177131777
2,6-diiodo-4-[2-[(2,3,4,5,6-pentafluorobenzoyl)oxymethyl]-2-[(2,4,6-triiodobenzoyl)oxymethyl]butanoyl]oxybenzenesulfonic acid
CID 177131759
2,6-diiodo-4-[2-methyl-6-(2,4,6-triiodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131585
2,6-diiodo-4-[3-(2,4,6-triiodophenoxy)carbonylnaphthalene-2-carbonyl]oxybenzenesulfonic acid
CID 177131197
2,6-diiodo-4-[2-iodo-6-(4-iodophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131521
2,6-diiodo-4-[2,3,4,5-tetraiodo-6-(2,3,4,5,6-pentafluorophenoxy)carbonylbenzoyl]oxybenzenesulfonic acid
CID 177131637
4-(2,4,6-triiodobenzoyl)oxybenzenesulfonate
CID 170531204
2,6-diiodo-4-[4-(2,4,6-triiodophenoxy)carbonylcyclohexanecarbonyl]oxybenzenesulfonic acid
CID 177131377
2,6-diiodo-4-[3-(4-iodophenoxy)-2-[(4-iodophenoxy)methyl]propanoyl]oxybenzenesulfonic acid
CID 177131545

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid?
The IUPAC name of 4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid (CID 177131831) is 4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid.
What is the SMILES notation for 4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid?
The canonical SMILES for 4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid is O=C(OCc1cc(OC(=O)c2c(I)cc(I)cc2I)cc(OC(=O)c2c(I)cc(I)cc2I)c1)c1cc(I)c(S(=O)(=O)O)c(I)c1.
What is the InChIKey of 4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid?
The InChIKey is IEKRAFITYKRSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H12I8O9S/c29-13-5-17(31)23(18(32)6-13)27(38)44-15-1-11(2-16(9-15)45-28(39)24-19(33)7-14(30)8-20(24)34)10-43-26(37)12-3-21(35)25(22(36)4-12)46(40,41)42/h1-9H,10H2,(H,40,41,42).
What are the key properties of 4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid?
4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid has a molecular weight of 1539.69 g/mol, XLogP of 9.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis[(2,4,6-triiodobenzoyl)oxy]phenyl]methoxycarbonyl]-2,6-diiodobenzenesulfonic acid is sourced from PubChem (CID 177131831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).