2-(2-methylprop-1-enoxy)ethanesulfonic acid

C6H12O4S — CID 150211651

IUPAC2-(2-methylprop-1-enoxy)ethanesulfonic acid
SMILESCC(C)=COCCS(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-6(2)5-10-3-4-11(7,8)9/h5H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyFRPQWZRCEKPXBP-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.81
Rot. Bonds4

About 2-(2-methylprop-1-enoxy)ethanesulfonic acid

2-(2-methylprop-1-enoxy)ethanesulfonic acid (PubChem CID 150211651) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-(2-methylprop-1-enoxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(2-methylprop-1-enoxy)ethanesulfonic acid
PubChem CID150211651
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2-(2-methylprop-1-enoxy)ethanesulfonic acid
SMILESCC(C)=COCCS(=O)(=O)O
InChIInChI=1S/C6H12O4S/c1-6(2)5-10-3-4-11(7,8)9/h5H,3-4H2,1-2H3,(H,7,8,9)
InChIKeyFRPQWZRCEKPXBP-UHFFFAOYSA-N
XLogP0.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 172829845
CID 172829845
2-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxyethanesulfonic acid
CID 89046420
tris[3-(2-methylprop-1-enoxy)propyl] phosphate
CID 151388000
3-formyloxypropane-1-sulfonic acid
CID 87529838
trimethyl-[2-(2-methylprop-1-enoxy)ethoxy]silane
CID 10397612
2-(2-hydroxyacetyl)oxyethanesulfonic acid
CID 148547139
2-(2-methylprop-2-enoyloxy)ethanesulfonic acid;hydrate
CID 139744922
2-(2-oxobut-3-enoyloxy)ethanesulfonic acid
CID 22370936
2-methylprop-1-enyl ethanesulfonate
CID 88813306
2-(2-sulfoethoxycarbothioyloxy)ethanesulfonic acid
CID 4604060
2-(2-methoxyethoxy)ethanesulfonic acid;prop-1-ene
CID 157374719
CID 58883777
CID 58883777

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-1-enoxy)ethanesulfonic acid?
The IUPAC name of 2-(2-methylprop-1-enoxy)ethanesulfonic acid (CID 150211651) is 2-(2-methylprop-1-enoxy)ethanesulfonic acid.
What is the SMILES notation for 2-(2-methylprop-1-enoxy)ethanesulfonic acid?
The canonical SMILES for 2-(2-methylprop-1-enoxy)ethanesulfonic acid is CC(C)=COCCS(=O)(=O)O.
What is the InChIKey of 2-(2-methylprop-1-enoxy)ethanesulfonic acid?
The InChIKey is FRPQWZRCEKPXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-6(2)5-10-3-4-11(7,8)9/h5H,3-4H2,1-2H3,(H,7,8,9).
What are the key properties of 2-(2-methylprop-1-enoxy)ethanesulfonic acid?
2-(2-methylprop-1-enoxy)ethanesulfonic acid has a molecular weight of 180.22 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-1-enoxy)ethanesulfonic acid is sourced from PubChem (CID 150211651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).