3-(3-methylsulfonylpropylsulfonyl)propanoic acid

C7H14O6S2 — CID 63191877

IUPAC3-(3-methylsulfonylpropylsulfonyl)propanoic acid
SMILESCS(=O)(=O)CCCS(=O)(=O)CCC(=O)O
InChIInChI=1S/C7H14O6S2/c1-14(10,11)4-2-5-15(12,13)6-3-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyVJMIKOXQGCJHKK-UHFFFAOYSA-N
MW258.32 g/mol
LogP-0.69
Rot. Bonds7

About 3-(3-methylsulfonylpropylsulfonyl)propanoic acid

3-(3-methylsulfonylpropylsulfonyl)propanoic acid (PubChem CID 63191877) has the molecular formula C7H14O6S2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-(3-methylsulfonylpropylsulfonyl)propanoic acid.

Molecular Properties

Compound Name3-(3-methylsulfonylpropylsulfonyl)propanoic acid
PubChem CID63191877
Molecular FormulaC7H14O6S2
Molecular Weight258.32 g/mol
Exact Mass258.02
IUPAC Name3-(3-methylsulfonylpropylsulfonyl)propanoic acid
SMILESCS(=O)(=O)CCCS(=O)(=O)CCC(=O)O
InChIInChI=1S/C7H14O6S2/c1-14(10,11)4-2-5-15(12,13)6-3-7(8)9/h2-6H2,1H3,(H,8,9)
InChIKeyVJMIKOXQGCJHKK-UHFFFAOYSA-N
XLogP-0.69
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-carboxyethylsulfonyl)pentanoic acid
CID 117098076
3-hexacosylsulfonylpropanoic acid
CID 174440164
3-dodecylsulfonylpropanoic acid;hydrochloride
CID 88774456
methyl 3-[3-(3-methoxy-3-oxopropyl)sulfonylpropylsulfonyl]propanoate
CID 102249368
3-[3-(dimethylamino)-3-oxopropyl]sulfonylpropanoic acid
CID 60961463
5-nonylsulfonylpentanoic acid
CID 82182716
6-octylsulfonylhexanoic acid
CID 101384245
3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
CID 82892158
5-(2-fluoroethylsulfonyl)pentanoic acid
CID 117098088
3-(2,2-difluoropropylsulfonyl)propanoic acid
CID 84681633
3-(4-phenoxybutylsulfonyl)propanoic acid
CID 82180539
3-(2-methylbutylsulfonyl)propanoic acid
CID 62105864

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfonylpropylsulfonyl)propanoic acid?
The IUPAC name of 3-(3-methylsulfonylpropylsulfonyl)propanoic acid (CID 63191877) is 3-(3-methylsulfonylpropylsulfonyl)propanoic acid.
What is the SMILES notation for 3-(3-methylsulfonylpropylsulfonyl)propanoic acid?
The canonical SMILES for 3-(3-methylsulfonylpropylsulfonyl)propanoic acid is CS(=O)(=O)CCCS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-(3-methylsulfonylpropylsulfonyl)propanoic acid?
The InChIKey is VJMIKOXQGCJHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O6S2/c1-14(10,11)4-2-5-15(12,13)6-3-7(8)9/h2-6H2,1H3,(H,8,9).
What are the key properties of 3-(3-methylsulfonylpropylsulfonyl)propanoic acid?
3-(3-methylsulfonylpropylsulfonyl)propanoic acid has a molecular weight of 258.32 g/mol, XLogP of -0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfonylpropylsulfonyl)propanoic acid is sourced from PubChem (CID 63191877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).