2-(2,2-dimethylpropoxysulfonyl)acetic acid

C7H14O5S — CID 102532794

IUPAC2-(2,2-dimethylpropoxysulfonyl)acetic acid
SMILESCC(C)(C)COS(=O)(=O)CC(=O)O
InChIInChI=1S/C7H14O5S/c1-7(2,3)5-12-13(10,11)4-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKeyDGMWXKFHRFLOIW-UHFFFAOYSA-N
MW210.25 g/mol
LogP0.46
Rot. Bonds4

About 2-(2,2-dimethylpropoxysulfonyl)acetic acid

2-(2,2-dimethylpropoxysulfonyl)acetic acid (PubChem CID 102532794) has the molecular formula C7H14O5S and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-(2,2-dimethylpropoxysulfonyl)acetic acid.

Molecular Properties

Compound Name2-(2,2-dimethylpropoxysulfonyl)acetic acid
PubChem CID102532794
Molecular FormulaC7H14O5S
Molecular Weight210.25 g/mol
Exact Mass210.06
IUPAC Name2-(2,2-dimethylpropoxysulfonyl)acetic acid
SMILESCC(C)(C)COS(=O)(=O)CC(=O)O
InChIInChI=1S/C7H14O5S/c1-7(2,3)5-12-13(10,11)4-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKeyDGMWXKFHRFLOIW-UHFFFAOYSA-N
XLogP0.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 50.46
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropoxysulfonyl)acetic acid?
The IUPAC name of 2-(2,2-dimethylpropoxysulfonyl)acetic acid (CID 102532794) is 2-(2,2-dimethylpropoxysulfonyl)acetic acid.
What is the SMILES notation for 2-(2,2-dimethylpropoxysulfonyl)acetic acid?
The canonical SMILES for 2-(2,2-dimethylpropoxysulfonyl)acetic acid is CC(C)(C)COS(=O)(=O)CC(=O)O.
What is the InChIKey of 2-(2,2-dimethylpropoxysulfonyl)acetic acid?
The InChIKey is DGMWXKFHRFLOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O5S/c1-7(2,3)5-12-13(10,11)4-6(8)9/h4-5H2,1-3H3,(H,8,9).
What are the key properties of 2-(2,2-dimethylpropoxysulfonyl)acetic acid?
2-(2,2-dimethylpropoxysulfonyl)acetic acid has a molecular weight of 210.25 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropoxysulfonyl)acetic acid is sourced from PubChem (CID 102532794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).