2,2-dimethyl-3-sulfopropanoic acid

C5H10O5S — CID 23205167

IUPAC2,2-dimethyl-3-sulfopropanoic acid
SMILESCC(C)(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H10O5S/c1-5(2,4(6)7)3-11(8,9)10/h3H2,1-2H3,(H,6,7)(H,8,9,10)
InChIKeyPTODNDMVUBYCHQ-UHFFFAOYSA-N
MW182.20 g/mol
LogP-0.01
Rot. Bonds3

About 2,2-dimethyl-3-sulfopropanoic acid

2,2-dimethyl-3-sulfopropanoic acid (PubChem CID 23205167) has the molecular formula C5H10O5S and a molecular weight of 182.20 g/mol. Its IUPAC name is 2,2-dimethyl-3-sulfopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-sulfopropanoic acid
PubChem CID23205167
Molecular FormulaC5H10O5S
Molecular Weight182.20 g/mol
Exact Mass182.02
IUPAC Name2,2-dimethyl-3-sulfopropanoic acid
SMILESCC(C)(CS(=O)(=O)O)C(=O)O
InChIInChI=1S/C5H10O5S/c1-5(2,4(6)7)3-11(8,9)10/h3H2,1-2H3,(H,6,7)(H,8,9,10)
InChIKeyPTODNDMVUBYCHQ-UHFFFAOYSA-N
XLogP-0.01
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-Sulfopropionic acid
CID 409694
2-Methanesulfonyl-2-methylpropanoic acid
CID 213240
4-Sulfobutanoic acid
CID 21206169
2-Sulfopropanoic acid
CID 423699
3-Methanesulfonyl-2,2-dimethylpropanoic acid
CID 220247
2-(Methylsulfonyl)propanoic acid
CID 19085957
3-Methanesulfonyl-2-methylpropanoic acid
CID 22142344
2-Methyl-3-sulfinopropanoic acid
CID 2828757
Butansaure Sulfonsaure
CID 423755
3-[(Methylsulfonyl)thio]propanoic acid
CID 5096287
Sulphinopropionic acid
CID 55300468
3-Sulfinobutanoic acid
CID 11971087

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-sulfopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-sulfopropanoic acid (CID 23205167) is 2,2-dimethyl-3-sulfopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-sulfopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-sulfopropanoic acid is CC(C)(CS(=O)(=O)O)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-sulfopropanoic acid?
The InChIKey is PTODNDMVUBYCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O5S/c1-5(2,4(6)7)3-11(8,9)10/h3H2,1-2H3,(H,6,7)(H,8,9,10).
What are the key properties of 2,2-dimethyl-3-sulfopropanoic acid?
2,2-dimethyl-3-sulfopropanoic acid has a molecular weight of 182.20 g/mol, XLogP of -0.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-sulfopropanoic acid is sourced from PubChem (CID 23205167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).