2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid

C10H11ClO5S — CID 98022033

IUPAC2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid
SMILESCOc1c(C)cc(Cl)cc1S(=O)(=O)CC(=O)O
InChIInChI=1S/C10H11ClO5S/c1-6-3-7(11)4-8(10(6)16-2)17(14,15)5-9(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyWKPKKWPTBPQYBP-UHFFFAOYSA-N
MW278.71 g/mol
LogP1.52
Rot. Bonds4

About 2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid

2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid (PubChem CID 98022033) has the molecular formula C10H11ClO5S and a molecular weight of 278.71 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid
PubChem CID98022033
Molecular FormulaC10H11ClO5S
Molecular Weight278.71 g/mol
Exact Mass278.00
IUPAC Name2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid
SMILESCOc1c(C)cc(Cl)cc1S(=O)(=O)CC(=O)O
InChIInChI=1S/C10H11ClO5S/c1-6-3-7(11)4-8(10(6)16-2)17(14,15)5-9(12)13/h3-4H,5H2,1-2H3,(H,12,13)
InChIKeyWKPKKWPTBPQYBP-UHFFFAOYSA-N
XLogP1.52
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid?
The IUPAC name of 2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid (CID 98022033) is 2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid.
What is the SMILES notation for 2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid?
The canonical SMILES for 2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid is COc1c(C)cc(Cl)cc1S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid?
The InChIKey is WKPKKWPTBPQYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO5S/c1-6-3-7(11)4-8(10(6)16-2)17(14,15)5-9(12)13/h3-4H,5H2,1-2H3,(H,12,13).
What are the key properties of 2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid?
2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid has a molecular weight of 278.71 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-3-methylphenyl)sulfonylacetic acid is sourced from PubChem (CID 98022033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).