2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid

C16H16O5S — CID 57085368

IUPAC2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid
SMILESCc1ccccc1S(=O)CCOc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C16H16O5S/c1-11-4-2-3-5-15(11)22(20)9-8-21-12-6-7-14(17)13(10-12)16(18)19/h2-7,10,17H,8-9H2,1H3,(H,18,19)
InChIKeyZCQJBNCKGXWSAW-UHFFFAOYSA-N
MW320.37 g/mol
LogP2.59
Rot. Bonds6

About 2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid

2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid (PubChem CID 57085368) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is 2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid
PubChem CID57085368
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Name2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid
SMILESCc1ccccc1S(=O)CCOc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C16H16O5S/c1-11-4-2-3-5-15(11)22(20)9-8-21-12-6-7-14(17)13(10-12)16(18)19/h2-7,10,17H,8-9H2,1H3,(H,18,19)
InChIKeyZCQJBNCKGXWSAW-UHFFFAOYSA-N
XLogP2.59
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(benzenesulfinyl)ethoxy]-2-hydroxybenzoic acid
CID 19906015
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
5-[2-(benzenesulfonyl)ethoxy]-2-hydroxybenzoic acid
CID 19106295
2-methyl-5-(2-phenoxyethoxy)benzoic acid
CID 59058014
3-(2-methylphenyl)sulfinylpropanoic acid
CID 61303171
4-methyl-3-(2-phenoxyethylsulfinyl)aniline
CID 81191188
2-hydroxy-5-[3-(3-methylphenyl)sulfonylpropoxy]benzoic acid
CID 57033435
2-hydroxy-5-[18-(4-methylphenyl)sulfonyloctadecoxy]benzoic acid
CID 19105941
2-hydroxy-5-[(3-hydroxyphenyl)methoxy]benzoic acid
CID 71036830
2-hydroxy-5-[2-(3-hydroxyphenyl)sulfonylethoxy]benzoic acid
CID 54486276
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid?
The IUPAC name of 2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid (CID 57085368) is 2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid is Cc1ccccc1S(=O)CCOc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid?
The InChIKey is ZCQJBNCKGXWSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5S/c1-11-4-2-3-5-15(11)22(20)9-8-21-12-6-7-14(17)13(10-12)16(18)19/h2-7,10,17H,8-9H2,1H3,(H,18,19).
What are the key properties of 2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid?
2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid has a molecular weight of 320.37 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[2-(2-methylphenyl)sulfinylethoxy]benzoic acid is sourced from PubChem (CID 57085368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).