3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C34H48I2O28S6 — CID 88563307

IUPAC3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCOC(=O)c1c(OCCCS(=O)(=O)O)c(I)c(OCCCS(=O)(=O)O)c(-c2c(OCCCS(=O)(=O)O)c(I)c(OCCCS(=O)(=O)O)c(C(=O)OC)c2OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O
InChIInChI=1S/C34H48I2O28S6/c1-57-33(37)23-27(59-9-3-15-65(39,40)41)21(29(61-11-5-17-67(45,46)47)25(35)31(23)63-13-7-19-69(51,52)53)22-28(60-10-4-16-66(42,43)44)24(34(38)58-2)32(64-14-8-20-70(54,55)56)26(36)30(22)62-12-6-18-68(48,49)50/h3-20H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyKPUPSBUMUGCWOU-UHFFFAOYSA-N
MW1350.94 g/mol
LogP2.08
Rot. Bonds33

About 3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 88563307) has the molecular formula C34H48I2O28S6 and a molecular weight of 1350.94 g/mol. Its IUPAC name is 3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID88563307
Molecular FormulaC34H48I2O28S6
Molecular Weight1350.94 g/mol
Exact Mass1349.87
IUPAC Name3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCOC(=O)c1c(OCCCS(=O)(=O)O)c(I)c(OCCCS(=O)(=O)O)c(-c2c(OCCCS(=O)(=O)O)c(I)c(OCCCS(=O)(=O)O)c(C(=O)OC)c2OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O
InChIInChI=1S/C34H48I2O28S6/c1-57-33(37)23-27(59-9-3-15-65(39,40)41)21(29(61-11-5-17-67(45,46)47)25(35)31(23)63-13-7-19-69(51,52)53)22-28(60-10-4-16-66(42,43)44)24(34(38)58-2)32(64-14-8-20-70(54,55)56)26(36)30(22)62-12-6-18-68(48,49)50/h3-20H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKeyKPUPSBUMUGCWOU-UHFFFAOYSA-N
XLogP2.08
TPSA434.20 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds33
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001350.94
LogP ≤ 52.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 88563307) is 3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is COC(=O)c1c(OCCCS(=O)(=O)O)c(I)c(OCCCS(=O)(=O)O)c(-c2c(OCCCS(=O)(=O)O)c(I)c(OCCCS(=O)(=O)O)c(C(=O)OC)c2OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is KPUPSBUMUGCWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48I2O28S6/c1-57-33(37)23-27(59-9-3-15-65(39,40)41)21(29(61-11-5-17-67(45,46)47)25(35)31(23)63-13-7-19-69(51,52)53)22-28(60-10-4-16-66(42,43)44)24(34(38)58-2)32(64-14-8-20-70(54,55)56)26(36)30(22)62-12-6-18-68(48,49)50/h3-20H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56).
What are the key properties of 3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 1350.94 g/mol, XLogP of 2.08, 33 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-iodo-2-[3-iodo-5-methoxycarbonyl-2,4,6-tris(3-sulfopropoxy)phenyl]-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88563307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).