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

C17H25IO14S3 — CID 88563306

IUPAC3-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCOC(=O)c1c(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)c(I)c1OCCCS(=O)(=O)O
InChIInChI=1S/C17H25IO14S3/c1-29-17(19)14-12(30-5-2-8-33(20,21)22)11-13(31-6-3-9-34(23,24)25)15(18)16(14)32-7-4-10-35(26,27)28/h11H,2-10H2,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyDKZGLKMMNYRCIA-UHFFFAOYSA-N
MW676.48 g/mol
LogP1.05
Rot. Bonds16

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

3-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 88563306) has the molecular formula C17H25IO14S3 and a molecular weight of 676.48 g/mol. Its IUPAC name is 3-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID88563306
Molecular FormulaC17H25IO14S3
Molecular Weight676.48 g/mol
Exact Mass675.95
IUPAC Name3-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCOC(=O)c1c(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)c(I)c1OCCCS(=O)(=O)O
InChIInChI=1S/C17H25IO14S3/c1-29-17(19)14-12(30-5-2-8-33(20,21)22)11-13(31-6-3-9-34(23,24)25)15(18)16(14)32-7-4-10-35(26,27)28/h11H,2-10H2,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28)
InChIKeyDKZGLKMMNYRCIA-UHFFFAOYSA-N
XLogP1.05
TPSA217.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.48
LogP ≤ 51.05
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-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 88563306) is 3-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is COC(=O)c1c(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)c(I)c1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is DKZGLKMMNYRCIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IO14S3/c1-29-17(19)14-12(30-5-2-8-33(20,21)22)11-13(31-6-3-9-34(23,24)25)15(18)16(14)32-7-4-10-35(26,27)28/h11H,2-10H2,1H3,(H,20,21,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 3-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 676.48 g/mol, XLogP of 1.05, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-iodo-2-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 88563306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).