2-methylsulfonylprop-2-ene-1-sulfinate

C4H7O4S2- — CID 90940636

IUPAC2-methylsulfonylprop-2-ene-1-sulfinate
SMILESC=C(CS(=O)[O-])S(C)(=O)=O
InChIInChI=1S/C4H8O4S2/c1-4(3-9(5)6)10(2,7)8/h1,3H2,2H3,(H,5,6)/p-1
InChIKeyIBHKJIXQICZCSL-UHFFFAOYSA-M
MW183.23 g/mol
LogP-0.58
Rot. Bonds3

About 2-methylsulfonylprop-2-ene-1-sulfinate

2-methylsulfonylprop-2-ene-1-sulfinate (PubChem CID 90940636) has the molecular formula C4H7O4S2- and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-methylsulfonylprop-2-ene-1-sulfinate.

Molecular Properties

Compound Name2-methylsulfonylprop-2-ene-1-sulfinate
PubChem CID90940636
Molecular FormulaC4H7O4S2-
Molecular Weight183.23 g/mol
Exact Mass182.98
IUPAC Name2-methylsulfonylprop-2-ene-1-sulfinate
SMILESC=C(CS(=O)[O-])S(C)(=O)=O
InChIInChI=1S/C4H8O4S2/c1-4(3-9(5)6)10(2,7)8/h1,3H2,2H3,(H,5,6)/p-1
InChIKeyIBHKJIXQICZCSL-UHFFFAOYSA-M
XLogP-0.58
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonylprop-2-ene-1-sulfinate?
The IUPAC name of 2-methylsulfonylprop-2-ene-1-sulfinate (CID 90940636) is 2-methylsulfonylprop-2-ene-1-sulfinate.
What is the SMILES notation for 2-methylsulfonylprop-2-ene-1-sulfinate?
The canonical SMILES for 2-methylsulfonylprop-2-ene-1-sulfinate is C=C(CS(=O)[O-])S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonylprop-2-ene-1-sulfinate?
The InChIKey is IBHKJIXQICZCSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H8O4S2/c1-4(3-9(5)6)10(2,7)8/h1,3H2,2H3,(H,5,6)/p-1.
What are the key properties of 2-methylsulfonylprop-2-ene-1-sulfinate?
2-methylsulfonylprop-2-ene-1-sulfinate has a molecular weight of 183.23 g/mol, XLogP of -0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonylprop-2-ene-1-sulfinate is sourced from PubChem (CID 90940636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).