2-methylbut-3-yne-1-sulfonate

C5H7O3S- — CID 19042311

IUPAC2-methylbut-3-yne-1-sulfonate
SMILESC#CC(C)CS(=O)(=O)[O-]
InChIInChI=1S/C5H8O3S/c1-3-5(2)4-9(6,7)8/h1,5H,4H2,2H3,(H,6,7,8)/p-1
InChIKeyODAFLWOVLRIRRB-UHFFFAOYSA-M
MW147.17 g/mol
LogP-0.20
Rot. Bonds2

About 2-methylbut-3-yne-1-sulfonate

2-methylbut-3-yne-1-sulfonate (PubChem CID 19042311) has the molecular formula C5H7O3S- and a molecular weight of 147.17 g/mol. Its IUPAC name is 2-methylbut-3-yne-1-sulfonate.

Molecular Properties

Compound Name2-methylbut-3-yne-1-sulfonate
PubChem CID19042311
Molecular FormulaC5H7O3S-
Molecular Weight147.17 g/mol
Exact Mass147.01
IUPAC Name2-methylbut-3-yne-1-sulfonate
SMILESC#CC(C)CS(=O)(=O)[O-]
InChIInChI=1S/C5H8O3S/c1-3-5(2)4-9(6,7)8/h1,5H,4H2,2H3,(H,6,7,8)/p-1
InChIKeyODAFLWOVLRIRRB-UHFFFAOYSA-M
XLogP-0.20
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

disodium;propane-1,2-disulfonate
CID 23131501
lithium but-3-yn-2-olate
CID 164665740
2,3-bis(sulfanyl)butane-1,4-disulfonate
CID 22922961
bis(tetramethylphosphanium);sulfate
CID 87132356
(3R)-3-methyloct-1-yne
CID 59216928
2-ethylbutane-1-sulfonate;methane;2-methylbutane-1-sulfonate
CID 164995668
CID 91200950
CID 91200950
potassium 2-hydroxybutane-1-sulfonate
CID 59092896
lithium 3-methylbutane-1-sulfonate
CID 122481809
ethanesulfonate;ruthenium(3+)
CID 139771626
copper(1+);ethanesulfonate
CID 175365539
4-methylhex-5-ynoic acid
CID 54051986

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-yne-1-sulfonate?
The IUPAC name of 2-methylbut-3-yne-1-sulfonate (CID 19042311) is 2-methylbut-3-yne-1-sulfonate.
What is the SMILES notation for 2-methylbut-3-yne-1-sulfonate?
The canonical SMILES for 2-methylbut-3-yne-1-sulfonate is C#CC(C)CS(=O)(=O)[O-].
What is the InChIKey of 2-methylbut-3-yne-1-sulfonate?
The InChIKey is ODAFLWOVLRIRRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O3S/c1-3-5(2)4-9(6,7)8/h1,5H,4H2,2H3,(H,6,7,8)/p-1.
What are the key properties of 2-methylbut-3-yne-1-sulfonate?
2-methylbut-3-yne-1-sulfonate has a molecular weight of 147.17 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-yne-1-sulfonate is sourced from PubChem (CID 19042311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).