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

C16H18O8S2 — CID 102322332

IUPAC3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESC#Cc1cc(OCCCS(=O)(=O)O)c(C#C)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C16H18O8S2/c1-3-13-11-16(24-8-6-10-26(20,21)22)14(4-2)12-15(13)23-7-5-9-25(17,18)19/h1-2,11-12H,5-10H2,(H,17,18,19)(H,20,21,22)
InChIKeyJKQOQSABIZILFQ-UHFFFAOYSA-N
MW402.45 g/mol
LogP0.96
Rot. Bonds10

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

3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 102322332) has the molecular formula C16H18O8S2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID102322332
Molecular FormulaC16H18O8S2
Molecular Weight402.45 g/mol
Exact Mass402.04
IUPAC Name3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESC#Cc1cc(OCCCS(=O)(=O)O)c(C#C)cc1OCCCS(=O)(=O)O
InChIInChI=1S/C16H18O8S2/c1-3-13-11-16(24-8-6-10-26(20,21)22)14(4-2)12-15(13)23-7-5-9-25(17,18)19/h1-2,11-12H,5-10H2,(H,17,18,19)(H,20,21,22)
InChIKeyJKQOQSABIZILFQ-UHFFFAOYSA-N
XLogP0.96
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-methyl-5-[4-methyl-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 167151939
3-[5-amino-2-[4-amino-2-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 88995847
3-[[4,6-bis(3-sulfopropoxy)-1,3,5-triazin-2-yl]oxy]propane-1-sulfonic acid
CID 10195848
3-[2,5-bis(2-phenylethynyl)-4-(2-sulfanylethoxymethyl)phenoxy]propane-1-sulfonic acid
CID 170133362
3-[2-[2-[3-[2-[2-(3-sulfopropoxy)ethoxy]ethoxy]naphthalen-2-yl]oxyethoxy]ethoxy]propane-1-sulfonic acid
CID 139335958
3-(2,5-ditert-butyl-4-hydroxyphenoxy)propane-1-sulfonic acid
CID 122552483
3-prop-2-ynoxypropane-1-sulfonic acid
CID 2824968
3-(2-formylphenoxy)propane-1-sulfonic acid
CID 14946404
disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate
CID 102177707
3-[4-(hydroxymethyl)-2-nitrophenoxy]propane-1-sulfonic acid
CID 58163388
3-[2-(4-aminophenyl)-5-[4-(4-aminophenyl)-3-(3-sulfopropoxy)phenyl]phenoxy]propane-1-sulfonic acid
CID 101256760
4-ethynyl-2,5-dioctoxybenzaldehyde
CID 71440726

Frequently Asked Questions

What is the IUPAC name of 3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 102322332) is 3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is C#Cc1cc(OCCCS(=O)(=O)O)c(C#C)cc1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is JKQOQSABIZILFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O8S2/c1-3-13-11-16(24-8-6-10-26(20,21)22)14(4-2)12-15(13)23-7-5-9-25(17,18)19/h1-2,11-12H,5-10H2,(H,17,18,19)(H,20,21,22).
What are the key properties of 3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 402.45 g/mol, XLogP of 0.96, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 102322332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).