1-but-3-ynoxypropane-2-sulfonic acid

C7H12O4S — CID 141247656

IUPAC1-but-3-ynoxypropane-2-sulfonic acid
SMILESC#CCCOCC(C)S(=O)(=O)O
InChIInChI=1S/C7H12O4S/c1-3-4-5-11-6-7(2)12(8,9)10/h1,7H,4-6H2,2H3,(H,8,9,10)
InChIKeyLBGGVLVZLUKFKV-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.30
Rot. Bonds5

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

1-but-3-ynoxypropane-2-sulfonic acid (PubChem CID 141247656) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 1-but-3-ynoxypropane-2-sulfonic acid.

Molecular Properties

Compound Name1-but-3-ynoxypropane-2-sulfonic acid
PubChem CID141247656
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name1-but-3-ynoxypropane-2-sulfonic acid
SMILESC#CCCOCC(C)S(=O)(=O)O
InChIInChI=1S/C7H12O4S/c1-3-4-5-11-6-7(2)12(8,9)10/h1,7H,4-6H2,2H3,(H,8,9,10)
InChIKeyLBGGVLVZLUKFKV-UHFFFAOYSA-N
XLogP0.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.30
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

1-(2-ethoxyethoxy)propane-2-sulfonic acid
CID 150975987
hex-5-yne-2-sulfonamide
CID 141106722
N-[2-(2-methylpropoxy)ethyl]hex-5-yn-1-amine
CID 106211399
oct-4-yne-2,7-disulfonic acid
CID 175043464
N-(2-but-3-ynoxyethyl)propan-2-amine
CID 62342205
(2S)-2-but-3-ynoxypropanoic acid
CID 104876016
1,4-bis(but-3-ynoxy)butane
CID 123521140
(2R)-butane-2-sulfonic acid
CID 46398806
3-[2-[2-(2-but-3-ynoxyethoxy)ethoxy]ethoxy]-1-hydrazinyl-1-oxopropane-2-thiolate;yttrium
CID 171647274
N-[but-3-ynoxy(chloro)phosphanyl]-N-propan-2-ylpropan-2-amine
CID 147538116
4-but-3-ynoxybutanal
CID 155251130
1-fluoropropane-2-sulfonic acid;hydrofluoride
CID 174429339

Frequently Asked Questions

What is the IUPAC name of 1-but-3-ynoxypropane-2-sulfonic acid?
The IUPAC name of 1-but-3-ynoxypropane-2-sulfonic acid (CID 141247656) is 1-but-3-ynoxypropane-2-sulfonic acid.
What is the SMILES notation for 1-but-3-ynoxypropane-2-sulfonic acid?
The canonical SMILES for 1-but-3-ynoxypropane-2-sulfonic acid is C#CCCOCC(C)S(=O)(=O)O.
What is the InChIKey of 1-but-3-ynoxypropane-2-sulfonic acid?
The InChIKey is LBGGVLVZLUKFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-3-4-5-11-6-7(2)12(8,9)10/h1,7H,4-6H2,2H3,(H,8,9,10).
What are the key properties of 1-but-3-ynoxypropane-2-sulfonic acid?
1-but-3-ynoxypropane-2-sulfonic acid has a molecular weight of 192.24 g/mol, XLogP of 0.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-ynoxypropane-2-sulfonic acid is sourced from PubChem (CID 141247656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).