2-ethoxysulfonyl-2-methylpropanoic acid

C6H12O5S — CID 154285643

IUPAC2-ethoxysulfonyl-2-methylpropanoic acid
SMILESCCOS(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C6H12O5S/c1-4-11-12(9,10)6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
InChIKeyQUOWVPYKGNJTAG-UHFFFAOYSA-N
MW196.22 g/mol
LogP0.22
Rot. Bonds4

About 2-ethoxysulfonyl-2-methylpropanoic acid

2-ethoxysulfonyl-2-methylpropanoic acid (PubChem CID 154285643) has the molecular formula C6H12O5S and a molecular weight of 196.22 g/mol. Its IUPAC name is 2-ethoxysulfonyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-ethoxysulfonyl-2-methylpropanoic acid
PubChem CID154285643
Molecular FormulaC6H12O5S
Molecular Weight196.22 g/mol
Exact Mass196.04
IUPAC Name2-ethoxysulfonyl-2-methylpropanoic acid
SMILESCCOS(=O)(=O)C(C)(C)C(=O)O
InChIInChI=1S/C6H12O5S/c1-4-11-12(9,10)6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
InChIKeyQUOWVPYKGNJTAG-UHFFFAOYSA-N
XLogP0.22
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-Methanesulfonyl-2-methylpropanoic acid
CID 213240
o-(Oxysulfinyl)isobutyric acid
CID 123234427
2-(Fluorosulfonyl)-2-methylpropanoic acid
CID 165452861
2-Methyl-2-sulfopropanoic acid
CID 285307
Tert-butylsulfonyl propanoate
CID 23338171
3-Methoxysulfonylpropanoic acid
CID 57069470
1-Hydroxy-2-methyl-1-oxopropane-2-sulfonate;methanol;uranium
CID 58332397
Ethyl2-methyl-2-sulfopropanoate
CID 59392203
Methyl 2-methoxysulfonyl-2-methylpropanoate
CID 87997600
2-Methoxysulfinyl-2-methylpropanoic acid
CID 89575547
3-Propan-2-yloxysulfonylpropanoic acid
CID 89804706
2-(2,2-Dimethylpropoxysulfonyl)acetic acid
CID 102532794

Frequently Asked Questions

What is the IUPAC name of 2-ethoxysulfonyl-2-methylpropanoic acid?
The IUPAC name of 2-ethoxysulfonyl-2-methylpropanoic acid (CID 154285643) is 2-ethoxysulfonyl-2-methylpropanoic acid.
What is the SMILES notation for 2-ethoxysulfonyl-2-methylpropanoic acid?
The canonical SMILES for 2-ethoxysulfonyl-2-methylpropanoic acid is CCOS(=O)(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-ethoxysulfonyl-2-methylpropanoic acid?
The InChIKey is QUOWVPYKGNJTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O5S/c1-4-11-12(9,10)6(2,3)5(7)8/h4H2,1-3H3,(H,7,8).
What are the key properties of 2-ethoxysulfonyl-2-methylpropanoic acid?
2-ethoxysulfonyl-2-methylpropanoic acid has a molecular weight of 196.22 g/mol, XLogP of 0.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxysulfonyl-2-methylpropanoic acid is sourced from PubChem (CID 154285643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).