2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate

C7H14O5S — CID 87673391

IUPAC2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate
SMILESC=C(C)COOS(=O)(=O)CC(C)O
InChIInChI=1S/C7H14O5S/c1-6(2)4-11-12-13(9,10)5-7(3)8/h7-8H,1,4-5H2,2-3H3
InChIKeyUMTDGZSTZLBLMN-UHFFFAOYSA-N
MW210.25 g/mol
LogP0.22
Rot. Bonds6

About 2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate

2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate (PubChem CID 87673391) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Name2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate
PubChem CID87673391
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Name2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate
SMILESC=C(C)COOS(=O)(=O)CC(C)O
InChIInChI=1S/C7H14O5S/c1-6(2)4-11-12-13(9,10)5-7(3)8/h7-8H,1,4-5H2,2-3H3
InChIKeyUMTDGZSTZLBLMN-UHFFFAOYSA-N
XLogP0.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate?
The IUPAC name of 2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate (CID 87673391) is 2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate.
What is the SMILES notation for 2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate?
The canonical SMILES for 2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate is C=C(C)COOS(=O)(=O)CC(C)O.
What is the InChIKey of 2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate?
The InChIKey is UMTDGZSTZLBLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5S/c1-6(2)4-11-12-13(9,10)5-7(3)8/h7-8H,1,4-5H2,2-3H3.
What are the key properties of 2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate?
2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate has a molecular weight of 210.25 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoxy 2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 87673391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).