2-propylsulfonylpropanoic acid

C6H12O4S — CID 24701506

IUPAC2-propylsulfonylpropanoic acid
SMILESCCCS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C6H12O4S/c1-3-4-11(9,10)5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyMRNYYZAKYTZNIZ-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.28
Rot. Bonds4

About 2-propylsulfonylpropanoic acid

2-propylsulfonylpropanoic acid (PubChem CID 24701506) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-propylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-propylsulfonylpropanoic acid
PubChem CID24701506
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2-propylsulfonylpropanoic acid
SMILESCCCS(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C6H12O4S/c1-3-4-11(9,10)5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
InChIKeyMRNYYZAKYTZNIZ-UHFFFAOYSA-N
XLogP0.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
Dimethyl 3,3'-sulfonyldipropionate
CID 222302
2-(Ethanesulfonyl)acetic acid
CID 21407722
3-(Dodecylsulfonyl)propanoic acid
CID 348986
2-((1,1-Dioxo-1lambda6-thiolan-3-yl)sulfanyl)acetic acid
CID 2802503
3-(Ethenesulfonyl)propanoic acid
CID 13931129
3-Methanesulfonyl-2,2-dimethylpropanoic acid
CID 220247
2-(Butane-1-sulfonyl)acetic acid
CID 5302379
2-(Propane-2-sulfonyl)acetic acid
CID 21501532

Frequently Asked Questions

What is the IUPAC name of 2-propylsulfonylpropanoic acid?
The IUPAC name of 2-propylsulfonylpropanoic acid (CID 24701506) is 2-propylsulfonylpropanoic acid.
What is the SMILES notation for 2-propylsulfonylpropanoic acid?
The canonical SMILES for 2-propylsulfonylpropanoic acid is CCCS(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-propylsulfonylpropanoic acid?
The InChIKey is MRNYYZAKYTZNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3-4-11(9,10)5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 2-propylsulfonylpropanoic acid?
2-propylsulfonylpropanoic acid has a molecular weight of 180.22 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylsulfonylpropanoic acid is sourced from PubChem (CID 24701506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).