2-methylprop-2-enoxy ethanesulfonate

C6H12O4S — CID 88829647

IUPAC2-methylprop-2-enoxy ethanesulfonate
SMILESC=C(C)COOS(=O)(=O)CC
InChIInChI=1S/C6H12O4S/c1-4-11(7,8)10-9-5-6(2)3/h2,4-5H2,1,3H3
InChIKeyYHQYOONLXGMUQX-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.86
Rot. Bonds5

About 2-methylprop-2-enoxy ethanesulfonate

2-methylprop-2-enoxy ethanesulfonate (PubChem CID 88829647) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-methylprop-2-enoxy ethanesulfonate.

Molecular Properties

Compound Name2-methylprop-2-enoxy ethanesulfonate
PubChem CID88829647
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2-methylprop-2-enoxy ethanesulfonate
SMILESC=C(C)COOS(=O)(=O)CC
InChIInChI=1S/C6H12O4S/c1-4-11(7,8)10-9-5-6(2)3/h2,4-5H2,1,3H3
InChIKeyYHQYOONLXGMUQX-UHFFFAOYSA-N
XLogP0.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-Methylallyl methanesulfonate
CID 21762470
Ethyl 2-methylprop-2-ene-1-sulfinate
CID 11286560
2-Methylprop-2-enyl prop-2-ene-1-sulfonate
CID 11148038
Propyl 2-methylprop-2-ene-1-sulfonate
CID 19063512
Prop-2-enyl 2-methylprop-2-ene-1-sulfonate
CID 21516111
Methyl 2-methylprop-2-ene-1-sulfonate
CID 21539882
Ethyl 2-methylprop-2-ene-1-sulfonate
CID 21539884
4-methyl-5H-oxathiole 2,2-dioxide
CID 22247503
Prop-2-enoxy propane-1-sulfonate
CID 57214521
Sodium 1-prop-2-enylperoxypropane-2-sulfonate
CID 59083861
2-Methylprop-2-enoxy 2-hydroxypropane-1-sulfonate
CID 87673391
Prop-2-enoxy propane-2-sulfonate
CID 87683297

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoxy ethanesulfonate?
The IUPAC name of 2-methylprop-2-enoxy ethanesulfonate (CID 88829647) is 2-methylprop-2-enoxy ethanesulfonate.
What is the SMILES notation for 2-methylprop-2-enoxy ethanesulfonate?
The canonical SMILES for 2-methylprop-2-enoxy ethanesulfonate is C=C(C)COOS(=O)(=O)CC.
What is the InChIKey of 2-methylprop-2-enoxy ethanesulfonate?
The InChIKey is YHQYOONLXGMUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-4-11(7,8)10-9-5-6(2)3/h2,4-5H2,1,3H3.
What are the key properties of 2-methylprop-2-enoxy ethanesulfonate?
2-methylprop-2-enoxy ethanesulfonate has a molecular weight of 180.22 g/mol, XLogP of 0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoxy ethanesulfonate is sourced from PubChem (CID 88829647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).