3-prop-2-ynoxypropane-1-sulfonic acid

C6H10O4S — CID 2824968

IUPAC3-prop-2-ynoxypropane-1-sulfonic acid
SMILESC#CCOCCCS(=O)(=O)O
InChIInChI=1S/C6H10O4S/c1-2-4-10-5-3-6-11(7,8)9/h1H,3-6H2,(H,7,8,9)
InChIKeyKQROVKLMOYXWFM-UHFFFAOYSA-N
MW178.21 g/mol
LogP-0.09
Rot. Bonds5

About 3-prop-2-ynoxypropane-1-sulfonic acid

3-prop-2-ynoxypropane-1-sulfonic acid (PubChem CID 2824968) has the molecular formula C6H10O4S and a molecular weight of 178.21 g/mol. Its IUPAC name is 3-prop-2-ynoxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-prop-2-ynoxypropane-1-sulfonic acid
PubChem CID2824968
Molecular FormulaC6H10O4S
Molecular Weight178.21 g/mol
Exact Mass178.03
IUPAC Name3-prop-2-ynoxypropane-1-sulfonic acid
SMILESC#CCOCCCS(=O)(=O)O
InChIInChI=1S/C6H10O4S/c1-2-4-10-5-3-6-11(7,8)9/h1H,3-6H2,(H,7,8,9)
InChIKeyKQROVKLMOYXWFM-UHFFFAOYSA-N
XLogP-0.09
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 5-0.09
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-(2-methylbut-3-yn-2-yloxy)propane-1-sulfonic acid
CID 175801605
12-prop-2-ynoxydodecan-1-ol
CID 21311697
5-prop-2-ynoxypentan-1-ol
CID 10796854
3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid
CID 139608207
1-(3-prop-2-ynoxypropylsulfonyl)piperidin-4-amine
CID 177052766
3-chlorooxypropane-1-sulfonic acid
CID 22078943
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
7-prop-2-ynoxyheptanamide
CID 91308975
3-[2,5-diethynyl-4-(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
CID 102322332
methyl 4-prop-2-ynoxybutanoate
CID 43378199
3-[3-[dimethyl-[(trimethyl-λ4-sulfanyl)methyl]-λ4-sulfanyl]propoxy]propane-1-sulfonic acid
CID 130427062
4-prop-2-ynoxybutan-1-amine
CID 126972070

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynoxypropane-1-sulfonic acid?
The IUPAC name of 3-prop-2-ynoxypropane-1-sulfonic acid (CID 2824968) is 3-prop-2-ynoxypropane-1-sulfonic acid.
What is the SMILES notation for 3-prop-2-ynoxypropane-1-sulfonic acid?
The canonical SMILES for 3-prop-2-ynoxypropane-1-sulfonic acid is C#CCOCCCS(=O)(=O)O.
What is the InChIKey of 3-prop-2-ynoxypropane-1-sulfonic acid?
The InChIKey is KQROVKLMOYXWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S/c1-2-4-10-5-3-6-11(7,8)9/h1H,3-6H2,(H,7,8,9).
What are the key properties of 3-prop-2-ynoxypropane-1-sulfonic acid?
3-prop-2-ynoxypropane-1-sulfonic acid has a molecular weight of 178.21 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynoxypropane-1-sulfonic acid is sourced from PubChem (CID 2824968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).