4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid

C17H18O4S — CID 123106935

IUPAC4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid
SMILESCc1cccc(OCCS(=O)Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H18O4S/c1-13-3-2-4-16(11-13)21-9-10-22(20)12-14-5-7-15(8-6-14)17(18)19/h2-8,11H,9-10,12H2,1H3,(H,18,19)
InChIKeyXQQAAYRLCMBMRZ-UHFFFAOYSA-N
MW318.39 g/mol
LogP3.02
Rot. Bonds7

About 4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid

4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid (PubChem CID 123106935) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid
PubChem CID123106935
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid
SMILESCc1cccc(OCCS(=O)Cc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H18O4S/c1-13-3-2-4-16(11-13)21-9-10-22(20)12-14-5-7-15(8-6-14)17(18)19/h2-8,11H,9-10,12H2,1H3,(H,18,19)
InChIKeyXQQAAYRLCMBMRZ-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[4-(3-methylphenoxy)butylsulfinylmethyl]furan-2-carboxylic acid
CID 123122722
4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
CID 54855270
2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid
CID 82168732
3-[3-(4-ethylphenoxy)propylsulfinylmethyl]benzoic acid
CID 123109781
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
3-hydroxy-4-[(3-methylphenoxy)methyl]benzoic acid
CID 117219662
4-[2-[4-(3-methyl-N-sulfinoanilino)phenoxy]ethoxy]benzoic acid
CID 68689223
3-chloro-4-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 63086974
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970
4-(3-methylphenoxy)-1-(4-methylphenyl)butan-2-one
CID 105078833
5-[(3-methylphenoxy)methyl]pyridine-3-carboxylic acid
CID 117212705

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid?
The IUPAC name of 4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid (CID 123106935) is 4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid?
The canonical SMILES for 4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid is Cc1cccc(OCCS(=O)Cc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid?
The InChIKey is XQQAAYRLCMBMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O4S/c1-13-3-2-4-16(11-13)21-9-10-22(20)12-14-5-7-15(8-6-14)17(18)19/h2-8,11H,9-10,12H2,1H3,(H,18,19).
What are the key properties of 4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid?
4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid has a molecular weight of 318.39 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylphenoxy)ethylsulfinylmethyl]benzoic acid is sourced from PubChem (CID 123106935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).