3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid

C16H15ClO6S — CID 70366860

IUPAC3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCOc2ccc(C(=O)O)c(O)c2Cl)cc1
InChIInChI=1S/C16H15ClO6S/c1-10-2-4-11(5-3-10)24(21,22)9-8-23-13-7-6-12(16(19)20)15(18)14(13)17/h2-7,18H,8-9H2,1H3,(H,19,20)
InChIKeyPFUAXNCXISUPJJ-UHFFFAOYSA-N
MW370.81 g/mol
LogP2.90
Rot. Bonds6

About 3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid

3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid (PubChem CID 70366860) has the molecular formula C16H15ClO6S and a molecular weight of 370.81 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid
PubChem CID70366860
Molecular FormulaC16H15ClO6S
Molecular Weight370.81 g/mol
Exact Mass370.03
IUPAC Name3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid
SMILESCc1ccc(S(=O)(=O)CCOc2ccc(C(=O)O)c(O)c2Cl)cc1
InChIInChI=1S/C16H15ClO6S/c1-10-2-4-11(5-3-10)24(21,22)9-8-23-13-7-6-12(16(19)20)15(18)14(13)17/h2-7,18H,8-9H2,1H3,(H,19,20)
InChIKeyPFUAXNCXISUPJJ-UHFFFAOYSA-N
XLogP2.90
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid?
The IUPAC name of 3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid (CID 70366860) is 3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid.
What is the SMILES notation for 3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid?
The canonical SMILES for 3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid is Cc1ccc(S(=O)(=O)CCOc2ccc(C(=O)O)c(O)c2Cl)cc1.
What is the InChIKey of 3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid?
The InChIKey is PFUAXNCXISUPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO6S/c1-10-2-4-11(5-3-10)24(21,22)9-8-23-13-7-6-12(16(19)20)15(18)14(13)17/h2-7,18H,8-9H2,1H3,(H,19,20).
What are the key properties of 3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid?
3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid has a molecular weight of 370.81 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylethoxy]benzoic acid is sourced from PubChem (CID 70366860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).