3-propoxyprop-1-yne-1-sulfonic acid

C6H10O4S — CID 174449204

IUPAC3-propoxyprop-1-yne-1-sulfonic acid
SMILESCCCOCC#CS(=O)(=O)O
InChIInChI=1S/C6H10O4S/c1-2-4-10-5-3-6-11(7,8)9/h2,4-5H2,1H3,(H,7,8,9)
InChIKeyLFTDHJZODXMRTJ-UHFFFAOYSA-N
MW178.21 g/mol
LogP0.26
Rot. Bonds3

About 3-propoxyprop-1-yne-1-sulfonic acid

3-propoxyprop-1-yne-1-sulfonic acid (PubChem CID 174449204) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 3-propoxyprop-1-yne-1-sulfonic acid.

Molecular Properties

Compound Name3-propoxyprop-1-yne-1-sulfonic acid
PubChem CID174449204
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name3-propoxyprop-1-yne-1-sulfonic acid
SMILESCCCOCC#CS(=O)(=O)O
InChIInChI=1S/C6H10O4S/c1-2-4-10-5-3-6-11(7,8)9/h2,4-5H2,1H3,(H,7,8,9)
InChIKeyLFTDHJZODXMRTJ-UHFFFAOYSA-N
XLogP0.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-propoxyprop-1-yn-1-ol
CID 141179069
2-(3-iodoprop-2-ynoxy)ethanol;methanesulfonic acid
CID 71325119
1-hydroxy-2-propoxyethanesulfonate
CID 147990263
1-(3-propoxyprop-1-ynyl)cyclohexan-1-ol
CID 134884657
propyl hydrogen sulfate;hydrate
CID 88639002
methanamine;propyl hydrogen sulfate
CID 174898654
2,3-dimethyl-1,4-dipropoxybut-2-ene
CID 131851897
4-(3-hydroxypropoxy)but-2-yne-1-sulfonic acid
CID 88825749
hex-2-yn-1-ol;methanesulfonic acid
CID 71333230
1-ethoxysulfonylsulfonyloxypropane
CID 90767531
2-propoxyethyl trifluoromethanesulfonate
CID 106509992
azane;sulfuric acid;1-undecoxyundecane
CID 174702560

Frequently Asked Questions

What is the IUPAC name of 3-propoxyprop-1-yne-1-sulfonic acid?
The IUPAC name of 3-propoxyprop-1-yne-1-sulfonic acid (CID 174449204) is 3-propoxyprop-1-yne-1-sulfonic acid.
What is the SMILES notation for 3-propoxyprop-1-yne-1-sulfonic acid?
The canonical SMILES for 3-propoxyprop-1-yne-1-sulfonic acid is CCCOCC#CS(=O)(=O)O.
What is the InChIKey of 3-propoxyprop-1-yne-1-sulfonic acid?
The InChIKey is LFTDHJZODXMRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-2-4-10-5-3-6-11(7,8)9/h2,4-5H2,1H3,(H,7,8,9).
What are the key properties of 3-propoxyprop-1-yne-1-sulfonic acid?
3-propoxyprop-1-yne-1-sulfonic acid has a molecular weight of 178.21 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propoxyprop-1-yne-1-sulfonic acid is sourced from PubChem (CID 174449204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).