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

C17H26O14S3 — CID 87148372

IUPAC3-[4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCOC(=O)c1c(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C17H26O14S3/c1-28-17(18)16-14(30-6-3-9-33(22,23)24)11-13(29-5-2-8-32(19,20)21)12-15(16)31-7-4-10-34(25,26)27/h11-12H,2-10H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27)
InChIKeyQONUAOJDDBHNFI-UHFFFAOYSA-N
MW550.58 g/mol
LogP0.44
Rot. Bonds16

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

3-[4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 87148372) has the molecular formula C17H26O14S3 and a molecular weight of 550.58 g/mol. Its IUPAC name is 3-[4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID87148372
Molecular FormulaC17H26O14S3
Molecular Weight550.58 g/mol
Exact Mass550.05
IUPAC Name3-[4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCOC(=O)c1c(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C17H26O14S3/c1-28-17(18)16-14(30-6-3-9-33(22,23)24)11-13(29-5-2-8-32(19,20)21)12-15(16)31-7-4-10-34(25,26)27/h11-12H,2-10H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27)
InChIKeyQONUAOJDDBHNFI-UHFFFAOYSA-N
XLogP0.44
TPSA217.10 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.58
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 87148372) is 3-[4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is COC(=O)c1c(OCCCS(=O)(=O)O)cc(OCCCS(=O)(=O)O)cc1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is QONUAOJDDBHNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O14S3/c1-28-17(18)16-14(30-6-3-9-33(22,23)24)11-13(29-5-2-8-32(19,20)21)12-15(16)31-7-4-10-34(25,26)27/h11-12H,2-10H2,1H3,(H,19,20,21)(H,22,23,24)(H,25,26,27).
What are the key properties of 3-[4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 550.58 g/mol, XLogP of 0.44, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxycarbonyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 87148372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).