3-(2-methoxyphenyl)sulfonylbutanoic acid

C11H14O5S — CID 61297993

IUPAC3-(2-methoxyphenyl)sulfonylbutanoic acid
SMILESCOc1ccccc1S(=O)(=O)C(C)CC(=O)O
InChIInChI=1S/C11H14O5S/c1-8(7-11(12)13)17(14,15)10-6-4-3-5-9(10)16-2/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyHGSUSBBTBPGRSZ-UHFFFAOYSA-N
MW258.29 g/mol
LogP1.33
Rot. Bonds5

About 3-(2-methoxyphenyl)sulfonylbutanoic acid

3-(2-methoxyphenyl)sulfonylbutanoic acid (PubChem CID 61297993) has the molecular formula C11H14O5S and a molecular weight of 258.29 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)sulfonylbutanoic acid.

Molecular Properties

Compound Name3-(2-methoxyphenyl)sulfonylbutanoic acid
PubChem CID61297993
Molecular FormulaC11H14O5S
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name3-(2-methoxyphenyl)sulfonylbutanoic acid
SMILESCOc1ccccc1S(=O)(=O)C(C)CC(=O)O
InChIInChI=1S/C11H14O5S/c1-8(7-11(12)13)17(14,15)10-6-4-3-5-9(10)16-2/h3-6,8H,7H2,1-2H3,(H,12,13)
InChIKeyHGSUSBBTBPGRSZ-UHFFFAOYSA-N
XLogP1.33
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-methoxyphenyl)sulfonylbutan-2-one
CID 64637155
2-(2-methoxyphenyl)sulfonylacetic acid
CID 18416868
2-(2-methoxyphenyl)sulfonylpentanoic acid
CID 83037663
3-(2-methoxyphenyl)sulfonylpropanoic acid
CID 61297989
2-fluoro-2-(2-methoxyphenyl)sulfonylethanol
CID 115040041
3-amino-3-(2-methoxy-6-methylsulfonylphenyl)propanoic acid
CID 117435629
3-(2,6-dimethoxyphenyl)-3-phenylpropanoic acid
CID 175042356
3-(2,4-difluorophenyl)sulfonylbutanoic acid
CID 43536511
methyl 3-(2-fluorophenyl)sulfonylbutanoate
CID 43536491
4-fluoro-3-(2-methoxyphenyl)pentanoic acid
CID 115035494
2-(2-methoxyphenyl)sulfonylbutan-1-amine
CID 64698684
2-(2-methoxyphenyl)sulfonyl-N-methylpentan-3-amine
CID 64673498

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)sulfonylbutanoic acid?
The IUPAC name of 3-(2-methoxyphenyl)sulfonylbutanoic acid (CID 61297993) is 3-(2-methoxyphenyl)sulfonylbutanoic acid.
What is the SMILES notation for 3-(2-methoxyphenyl)sulfonylbutanoic acid?
The canonical SMILES for 3-(2-methoxyphenyl)sulfonylbutanoic acid is COc1ccccc1S(=O)(=O)C(C)CC(=O)O.
What is the InChIKey of 3-(2-methoxyphenyl)sulfonylbutanoic acid?
The InChIKey is HGSUSBBTBPGRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5S/c1-8(7-11(12)13)17(14,15)10-6-4-3-5-9(10)16-2/h3-6,8H,7H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-methoxyphenyl)sulfonylbutanoic acid?
3-(2-methoxyphenyl)sulfonylbutanoic acid has a molecular weight of 258.29 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)sulfonylbutanoic acid is sourced from PubChem (CID 61297993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).