3-(3-methoxyphenyl)sulfonylpropanoic acid

C10H12O5S — CID 16786519

IUPAC3-(3-methoxyphenyl)sulfonylpropanoic acid
SMILESCOc1cccc(S(=O)(=O)CCC(=O)O)c1
InChIInChI=1S/C10H12O5S/c1-15-8-3-2-4-9(7-8)16(13,14)6-5-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKeyNAJVJBUXTIJLHF-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.94
Rot. Bonds5

About 3-(3-methoxyphenyl)sulfonylpropanoic acid

3-(3-methoxyphenyl)sulfonylpropanoic acid (PubChem CID 16786519) has the molecular formula C10H12O5S and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)sulfonylpropanoic acid
PubChem CID16786519
Molecular FormulaC10H12O5S
Molecular Weight244.27 g/mol
Exact Mass244.04
IUPAC Name3-(3-methoxyphenyl)sulfonylpropanoic acid
SMILESCOc1cccc(S(=O)(=O)CCC(=O)O)c1
InChIInChI=1S/C10H12O5S/c1-15-8-3-2-4-9(7-8)16(13,14)6-5-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12)
InChIKeyNAJVJBUXTIJLHF-UHFFFAOYSA-N
XLogP0.94
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-hydroxyphenyl)sulfonylpropanoic acid
CID 84693395
1-(fluoromethylsulfonyl)-3-methoxybenzene
CID 84721809
3-[ethyl-(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 81259042
6-[(3-methoxyphenyl)sulfonylamino]hexanoic acid
CID 68502210
1-(3,3-diethoxypropylsulfonyl)-3-methoxybenzene
CID 64643692
ethyl 5-(3-methoxyphenyl)sulfonyl-4-oxopentanoate
CID 103485778
6-[(3-methoxyphenyl)sulfonylmethyl]pyridine-2-carboxylic acid
CID 106903815
4-(benzenesulfonyl)-N-[(3-methoxyphenyl)methyl]butanamide
CID 91309670
1-(4-bromophenyl)-2-(3-methoxyphenyl)sulfonylethanone
CID 64641583
N-(2-aminoethyl)-2-(3-methoxyphenyl)sulfonylacetamide
CID 64696966
1-methoxy-3-(4-methylheptylsulfonyl)benzene
CID 143090570
N-(3-methoxyphenyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 3421684

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)sulfonylpropanoic acid?
The IUPAC name of 3-(3-methoxyphenyl)sulfonylpropanoic acid (CID 16786519) is 3-(3-methoxyphenyl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)sulfonylpropanoic acid?
The canonical SMILES for 3-(3-methoxyphenyl)sulfonylpropanoic acid is COc1cccc(S(=O)(=O)CCC(=O)O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)sulfonylpropanoic acid?
The InChIKey is NAJVJBUXTIJLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5S/c1-15-8-3-2-4-9(7-8)16(13,14)6-5-10(11)12/h2-4,7H,5-6H2,1H3,(H,11,12).
What are the key properties of 3-(3-methoxyphenyl)sulfonylpropanoic acid?
3-(3-methoxyphenyl)sulfonylpropanoic acid has a molecular weight of 244.27 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)sulfonylpropanoic acid is sourced from PubChem (CID 16786519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).