2-(3-tert-butylphenyl)sulfonylpropanoic acid

C13H18O4S — CID 70809975

IUPAC2-(3-tert-butylphenyl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C13H18O4S/c1-9(12(14)15)18(16,17)11-7-5-6-10(8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)
InChIKeyGLJRFSYKBPRXGF-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.23
Rot. Bonds3

About 2-(3-tert-butylphenyl)sulfonylpropanoic acid

2-(3-tert-butylphenyl)sulfonylpropanoic acid (PubChem CID 70809975) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-(3-tert-butylphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-(3-tert-butylphenyl)sulfonylpropanoic acid
PubChem CID70809975
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name2-(3-tert-butylphenyl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)c1cccc(C(C)(C)C)c1
InChIInChI=1S/C13H18O4S/c1-9(12(14)15)18(16,17)11-7-5-6-10(8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)
InChIKeyGLJRFSYKBPRXGF-UHFFFAOYSA-N
XLogP2.23
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
CID 43351604
2-[4-(trifluoromethyl)phenyl]sulfonylpropanoic acid
CID 58198696
3-tert-butylbenzenesulfonate
CID 22438691
2,4-bis(benzenesulfonyl)-2-methylpentan-3-one
CID 10429878
(2R)-2-(4-fluorophenyl)sulfonylpropanoic acid
CID 28753557
sodium 3-tert-butylbenzenesulfonate
CID 176759035
2-(4-ethylphenyl)sulfonylpropanoic acid
CID 82020942
2-(1,3-benzodioxol-5-ylsulfonyl)propanoic acid
CID 82020953
2,2-difluoro-2-(3-propan-2-ylsulfonylphenyl)ethanol
CID 105425792
1-(1-chloroethylsulfonyl)-3-(trifluoromethyl)benzene
CID 140553640
3-(1-carboxyethylsulfonyl)-4-methylbenzoic acid
CID 82365765
1-(3-tert-butylphenyl)sulfonylaziridine
CID 89308656

Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylphenyl)sulfonylpropanoic acid?
The IUPAC name of 2-(3-tert-butylphenyl)sulfonylpropanoic acid (CID 70809975) is 2-(3-tert-butylphenyl)sulfonylpropanoic acid.
What is the SMILES notation for 2-(3-tert-butylphenyl)sulfonylpropanoic acid?
The canonical SMILES for 2-(3-tert-butylphenyl)sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)c1cccc(C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butylphenyl)sulfonylpropanoic acid?
The InChIKey is GLJRFSYKBPRXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9(12(14)15)18(16,17)11-7-5-6-10(8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15).
What are the key properties of 2-(3-tert-butylphenyl)sulfonylpropanoic acid?
2-(3-tert-butylphenyl)sulfonylpropanoic acid has a molecular weight of 270.35 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 70809975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).