2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid

C9H18O5S2 — CID 106728557

IUPAC2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid
SMILESCCCS(=O)(=O)CCS(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O5S2/c1-4-6-16(13,14)7-5-15(12)9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyOXVRCJZUTUJCMP-UHFFFAOYSA-N
MW270.37 g/mol
LogP0.42
Rot. Bonds7

About 2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid

2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid (PubChem CID 106728557) has the molecular formula C9H18O5S2 and a molecular weight of 270.37 g/mol. Its IUPAC name is 2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid
PubChem CID106728557
Molecular FormulaC9H18O5S2
Molecular Weight270.37 g/mol
Exact Mass270.06
IUPAC Name2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid
SMILESCCCS(=O)(=O)CCS(=O)C(C)(C)C(=O)O
InChIInChI=1S/C9H18O5S2/c1-4-6-16(13,14)7-5-15(12)9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKeyOXVRCJZUTUJCMP-UHFFFAOYSA-N
XLogP0.42
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,3'-Sulfonylbis(propanoic acid)
CID 80512
3-(Butylsulphonyl)-propanoic acid
CID 4290313
3-(Methylsulfonyl)propanoic acid
CID 120308
2-Methanesulfonyl-2-methylpropanoic acid
CID 213240
3-(Dodecylsulfonyl)propanoic acid
CID 348986
3-Methanesulfonyl-2,2-dimethylpropanoic acid
CID 220247
2-(Butane-1-sulfonyl)acetic acid
CID 5302379
2-(Propane-2-sulfonyl)propanoic acid
CID 24692632
2-(Propane-1-sulfonyl)propanoic acid
CID 24701506
3-(2-Methylpropanesulfonyl)propanoic acid
CID 24710331
2-(Methylsulfonyl)propanoic acid
CID 19085957
3-Methanesulfonyl-2-methylpropanoic acid
CID 22142344

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid?
The IUPAC name of 2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid (CID 106728557) is 2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid.
What is the SMILES notation for 2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid?
The canonical SMILES for 2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid is CCCS(=O)(=O)CCS(=O)C(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid?
The InChIKey is OXVRCJZUTUJCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O5S2/c1-4-6-16(13,14)7-5-15(12)9(2,3)8(10)11/h4-7H2,1-3H3,(H,10,11).
What are the key properties of 2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid?
2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid has a molecular weight of 270.37 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-propylsulfonylethylsulfinyl)propanoic acid is sourced from PubChem (CID 106728557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).