2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid

C21H18O6S — CID 130396430

IUPAC2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C21H18O6S/c1-14-3-8-17(9-4-14)28(24,25)18-10-5-15(6-11-18)27-16-7-12-20(26-2)19(13-16)21(22)23/h3-13H,1-2H3,(H,22,23)
InChIKeyYWRFPZPPAFPSMH-UHFFFAOYSA-N
MW398.44 g/mol
LogP4.33
Rot. Bonds6

About 2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid

2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid (PubChem CID 130396430) has the molecular formula C21H18O6S and a molecular weight of 398.44 g/mol. Its IUPAC name is 2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid
PubChem CID130396430
Molecular FormulaC21H18O6S
Molecular Weight398.44 g/mol
Exact Mass398.08
IUPAC Name2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid
SMILESCOc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)cc1C(=O)O
InChIInChI=1S/C21H18O6S/c1-14-3-8-17(9-4-14)28(24,25)18-10-5-15(6-11-18)27-16-7-12-20(26-2)19(13-16)21(22)23/h3-13H,1-2H3,(H,22,23)
InChIKeyYWRFPZPPAFPSMH-UHFFFAOYSA-N
XLogP4.33
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-carboxyphenoxy)-2-methoxybenzoic acid
CID 162997010
2,4-dimethoxy-1-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 90324050
2-hydroxy-5-[3-(4-methylphenyl)sulfonylphenoxy]benzoic acid
CID 19106016
methanesulfonic acid;1-[4-[4-[4-[4-(4-methoxyphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonyl-4-methylbenzene
CID 90873606
2,5-bis[4-(4-methylphenyl)sulfonylphenoxy]benzenesulfonic acid
CID 58944105
1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)phenoxy]phenyl]sulfonyl-4-methylbenzene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158042386
1-methoxy-4-[4-(4-methylphenyl)sulfonylphenoxy]naphthalene;2-methoxy-6-[4-(4-methylphenyl)sulfonylphenoxy]naphthalene;1-[4-[4-(4-methoxyphenyl)sulfonylphenoxy]phenyl]sulfonyl-4-methylbenzene
CID 158339825
4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenoxy]phenol
CID 90321363
[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 58922237
1-methyl-3-[4-(4-methylphenyl)sulfonylphenoxy]benzene
CID 786799
methane;(4-methoxyphenyl)-[4-[4-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]sulfonylphenoxy]phenyl]methanone;[4-[4-(4-methoxyphenyl)phenoxy]phenyl]-[4-[4-[4-[4-(4-methylphenyl)sulfonylphenoxy]phenyl]phenoxy]phenyl]methanone
CID 158386914
5-methyl-2-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45478765

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid?
The IUPAC name of 2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid (CID 130396430) is 2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid?
The canonical SMILES for 2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid is COc1ccc(Oc2ccc(S(=O)(=O)c3ccc(C)cc3)cc2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid?
The InChIKey is YWRFPZPPAFPSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6S/c1-14-3-8-17(9-4-14)28(24,25)18-10-5-15(6-11-18)27-16-7-12-20(26-2)19(13-16)21(22)23/h3-13H,1-2H3,(H,22,23).
What are the key properties of 2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid?
2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid has a molecular weight of 398.44 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[4-(4-methylphenyl)sulfonylphenoxy]benzoic acid is sourced from PubChem (CID 130396430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).