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

C17H24I2O14S3 — CID 87148399

IUPAC3-[2,4-diiodo-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(I)c1OCCCS(=O)(=O)O
InChIInChI=1S/C17H24I2O14S3/c1-30-17(20)11-14(31-5-2-8-34(21,22)23)12(18)16(33-7-4-10-36(27,28)29)13(19)15(11)32-6-3-9-35(24,25)26/h2-10H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyMUTGUCUBJHKHRQ-UHFFFAOYSA-N
MW802.37 g/mol
LogP1.65
Rot. Bonds16

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

3-[2,4-diiodo-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 87148399) has the molecular formula C17H24I2O14S3 and a molecular weight of 802.37 g/mol. Its IUPAC name is 3-[2,4-diiodo-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2,4-diiodo-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID87148399
Molecular FormulaC17H24I2O14S3
Molecular Weight802.37 g/mol
Exact Mass801.84
IUPAC Name3-[2,4-diiodo-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(I)c1OCCCS(=O)(=O)O
InChIInChI=1S/C17H24I2O14S3/c1-30-17(20)11-14(31-5-2-8-34(21,22)23)12(18)16(33-7-4-10-36(27,28)29)13(19)15(11)32-6-3-9-35(24,25)26/h2-10H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29)
InChIKeyMUTGUCUBJHKHRQ-UHFFFAOYSA-N
XLogP1.65
TPSA217.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.37
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[2,4-diiodo-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2,4-diiodo-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 87148399) is 3-[2,4-diiodo-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2,4-diiodo-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2,4-diiodo-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(I)c1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[2,4-diiodo-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is MUTGUCUBJHKHRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24I2O14S3/c1-30-17(20)11-14(31-5-2-8-34(21,22)23)12(18)16(33-7-4-10-36(27,28)29)13(19)15(11)32-6-3-9-35(24,25)26/h2-10H2,1H3,(H,21,22,23)(H,24,25,26)(H,27,28,29).
What are the key properties of 3-[2,4-diiodo-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[2,4-diiodo-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 802.37 g/mol, XLogP of 1.65, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-diiodo-6-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 87148399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).