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

C16H16O6S — CID 19106015

IUPAC2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid
SMILESCc1cccc(S(=O)(=O)CCOc2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C16H16O6S/c1-11-3-2-4-13(9-11)23(20,21)8-7-22-12-5-6-14(16(18)19)15(17)10-12/h2-6,9-10,17H,7-8H2,1H3,(H,18,19)
InChIKeyMODKOZMLUBNIDC-UHFFFAOYSA-N
MW336.37 g/mol
LogP2.25
Rot. Bonds6

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

2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid (PubChem CID 19106015) has the molecular formula C16H16O6S and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid
PubChem CID19106015
Molecular FormulaC16H16O6S
Molecular Weight336.37 g/mol
Exact Mass336.07
IUPAC Name2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid
SMILESCc1cccc(S(=O)(=O)CCOc2ccc(C(=O)O)c(O)c2)c1
InChIInChI=1S/C16H16O6S/c1-11-3-2-4-13(9-11)23(20,21)8-7-22-12-5-6-14(16(18)19)15(17)10-12/h2-6,9-10,17H,7-8H2,1H3,(H,18,19)
InChIKeyMODKOZMLUBNIDC-UHFFFAOYSA-N
XLogP2.25
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
CID 57033435
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
CID 19105976
2-hydroxy-5-[2-(3-hydroxyphenyl)sulfonylethoxy]benzoic acid
CID 54486276
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975
5-[2-(benzenesulfonyl)ethoxy]-2-hydroxybenzoic acid
CID 19106295
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
2-hydroxy-4-[1-(3-methylphenyl)sulfonyloxybutan-2-yloxy]benzoic acid
CID 57123947
1-[4-[2-(3-methylphenoxy)ethylsulfonyl]phenyl]ethanone
CID 94780477
5-[2-(4-fluorophenyl)sulfonylethoxy]-2-hydroxybenzoic acid
CID 54007123
2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid
CID 19106206

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid?
The IUPAC name of 2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid (CID 19106015) is 2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid.
What is the SMILES notation for 2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid?
The canonical SMILES for 2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid is Cc1cccc(S(=O)(=O)CCOc2ccc(C(=O)O)c(O)c2)c1.
What is the InChIKey of 2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid?
The InChIKey is MODKOZMLUBNIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O6S/c1-11-3-2-4-13(9-11)23(20,21)8-7-22-12-5-6-14(16(18)19)15(17)10-12/h2-6,9-10,17H,7-8H2,1H3,(H,18,19).
What are the key properties of 2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid?
2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid has a molecular weight of 336.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[2-(3-methylphenyl)sulfonylethoxy]benzoic acid is sourced from PubChem (CID 19106015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).