2-(3-methoxyphenyl)sulfonylacetic acid

C9H10O5S — CID 23423137

IUPAC2-(3-methoxyphenyl)sulfonylacetic acid
SMILESCOc1cccc(S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C9H10O5S/c1-14-7-3-2-4-8(5-7)15(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyQCOBAPMSGITDOS-UHFFFAOYSA-N
MW230.24 g/mol
LogP0.55
Rot. Bonds4

About 2-(3-methoxyphenyl)sulfonylacetic acid

2-(3-methoxyphenyl)sulfonylacetic acid (PubChem CID 23423137) has the molecular formula C9H10O5S and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(3-methoxyphenyl)sulfonylacetic acid
PubChem CID23423137
Molecular FormulaC9H10O5S
Molecular Weight230.24 g/mol
Exact Mass230.02
IUPAC Name2-(3-methoxyphenyl)sulfonylacetic acid
SMILESCOc1cccc(S(=O)(=O)CC(=O)O)c1
InChIInChI=1S/C9H10O5S/c1-14-7-3-2-4-8(5-7)15(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKeyQCOBAPMSGITDOS-UHFFFAOYSA-N
XLogP0.55
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenyl)sulfonylacetic acid?
The IUPAC name of 2-(3-methoxyphenyl)sulfonylacetic acid (CID 23423137) is 2-(3-methoxyphenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(3-methoxyphenyl)sulfonylacetic acid?
The canonical SMILES for 2-(3-methoxyphenyl)sulfonylacetic acid is COc1cccc(S(=O)(=O)CC(=O)O)c1.
What is the InChIKey of 2-(3-methoxyphenyl)sulfonylacetic acid?
The InChIKey is QCOBAPMSGITDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5S/c1-14-7-3-2-4-8(5-7)15(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11).
What are the key properties of 2-(3-methoxyphenyl)sulfonylacetic acid?
2-(3-methoxyphenyl)sulfonylacetic acid has a molecular weight of 230.24 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)sulfonylacetic acid is sourced from PubChem (CID 23423137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).