2-(4-methylsulfonylphenyl)sulfanylbutanoic acid

C11H14O4S2 — CID 63238339

IUPAC2-(4-methylsulfonylphenyl)sulfanylbutanoic acid
SMILESCCC(Sc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C11H14O4S2/c1-3-10(11(12)13)16-8-4-6-9(7-5-8)17(2,14)15/h4-7,10H,3H2,1-2H3,(H,12,13)
InChIKeyFLGOWEIYSBXVJN-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.05
Rot. Bonds5

About 2-(4-methylsulfonylphenyl)sulfanylbutanoic acid

2-(4-methylsulfonylphenyl)sulfanylbutanoic acid (PubChem CID 63238339) has the molecular formula C11H14O4S2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)sulfanylbutanoic acid.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)sulfanylbutanoic acid
PubChem CID63238339
Molecular FormulaC11H14O4S2
Molecular Weight274.36 g/mol
Exact Mass274.03
IUPAC Name2-(4-methylsulfonylphenyl)sulfanylbutanoic acid
SMILESCCC(Sc1ccc(S(C)(=O)=O)cc1)C(=O)O
InChIInChI=1S/C11H14O4S2/c1-3-10(11(12)13)16-8-4-6-9(7-5-8)17(2,14)15/h4-7,10H,3H2,1-2H3,(H,12,13)
InChIKeyFLGOWEIYSBXVJN-UHFFFAOYSA-N
XLogP2.05
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-phenylsulfanylbutanoic acid
CID 10058517
2-[4-(1-hydroxyethyl)phenyl]sulfanylbutanoic acid
CID 64661810
3-(4-methylsulfonylphenyl)sulfanylbutan-2-one
CID 62403648
3-(4-methylsulfonylphenyl)sulfanylpentan-1-amine
CID 63238314
2-(4-methyl-3-nitrophenyl)sulfanylbutanoic acid
CID 105355005
N'-hydroxy-3-(4-methylsulfonylphenyl)sulfanylpentanimidamide
CID 76988584
2,2-dimethyl-3-(4-methylsulfonylphenyl)sulfanylpropanoic acid
CID 79629843
N-(ethylcarbamoyl)-2-(4-methylsulfonylphenyl)sulfanylpropanamide
CID 56822525
2-(4-methoxy-3-methylphenyl)sulfanylbutanoic acid
CID 117035324
3-(4-methylsulfonylphenyl)sulfanylbutanehydrazide
CID 63591345
2-(4-fluorophenyl)sulfanylbutanoate
CID 57353538
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)sulfanylbutanoic acid?
The IUPAC name of 2-(4-methylsulfonylphenyl)sulfanylbutanoic acid (CID 63238339) is 2-(4-methylsulfonylphenyl)sulfanylbutanoic acid.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)sulfanylbutanoic acid?
The canonical SMILES for 2-(4-methylsulfonylphenyl)sulfanylbutanoic acid is CCC(Sc1ccc(S(C)(=O)=O)cc1)C(=O)O.
What is the InChIKey of 2-(4-methylsulfonylphenyl)sulfanylbutanoic acid?
The InChIKey is FLGOWEIYSBXVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S2/c1-3-10(11(12)13)16-8-4-6-9(7-5-8)17(2,14)15/h4-7,10H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-(4-methylsulfonylphenyl)sulfanylbutanoic acid?
2-(4-methylsulfonylphenyl)sulfanylbutanoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)sulfanylbutanoic acid is sourced from PubChem (CID 63238339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).