2-propan-2-ylsulfonylpropanoic acid

C6H12O4S — CID 24692632

IUPAC2-propan-2-ylsulfonylpropanoic acid
SMILESCC(C)S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C6H12O4S/c1-4(2)11(9,10)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)
InChIKeyGMNRCTYVFSEYMB-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.28
Rot. Bonds3

About 2-propan-2-ylsulfonylpropanoic acid

2-propan-2-ylsulfonylpropanoic acid (PubChem CID 24692632) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-propan-2-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-propan-2-ylsulfonylpropanoic acid
PubChem CID24692632
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2-propan-2-ylsulfonylpropanoic acid
SMILESCC(C)S(=O)(=O)C(C)C(=O)O
InChIInChI=1S/C6H12O4S/c1-4(2)11(9,10)5(3)6(7)8/h4-5H,1-3H3,(H,7,8)
InChIKeyGMNRCTYVFSEYMB-UHFFFAOYSA-N
XLogP0.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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

Sulfonyldiacetic acid
CID 261524
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
2-(Ethanesulfonyl)acetic acid
CID 21407722
2,2'-Sulfanediyldipropanoic acid
CID 315997
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
2-(Propane-1-sulfonyl)propanoic acid
CID 24701506

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-ylsulfonylpropanoic acid?
The IUPAC name of 2-propan-2-ylsulfonylpropanoic acid (CID 24692632) is 2-propan-2-ylsulfonylpropanoic acid.
What is the SMILES notation for 2-propan-2-ylsulfonylpropanoic acid?
The canonical SMILES for 2-propan-2-ylsulfonylpropanoic acid is CC(C)S(=O)(=O)C(C)C(=O)O.
What is the InChIKey of 2-propan-2-ylsulfonylpropanoic acid?
The InChIKey is GMNRCTYVFSEYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-4(2)11(9,10)5(3)6(7)8/h4-5H,1-3H3,(H,7,8).
What are the key properties of 2-propan-2-ylsulfonylpropanoic acid?
2-propan-2-ylsulfonylpropanoic acid has a molecular weight of 180.22 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-ylsulfonylpropanoic acid is sourced from PubChem (CID 24692632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).