3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid

C22H17NO5S — CID 167504687

IUPAC3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(Oc4cccc(C(=O)O)c4)ccc32)cc1
InChIInChI=1S/C22H17NO5S/c1-15-5-8-20(9-6-15)29(26,27)23-12-11-16-13-19(7-10-21(16)23)28-18-4-2-3-17(14-18)22(24)25/h2-14H,1H3,(H,24,25)
InChIKeyCYSAOJBZWIQOAD-UHFFFAOYSA-N
MW407.45 g/mol
LogP4.68
Rot. Bonds5

About 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid

3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid (PubChem CID 167504687) has the molecular formula C22H17NO5S and a molecular weight of 407.45 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
PubChem CID167504687
Molecular FormulaC22H17NO5S
Molecular Weight407.45 g/mol
Exact Mass407.08
IUPAC Name3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid
SMILESCc1ccc(S(=O)(=O)n2ccc3cc(Oc4cccc(C(=O)O)c4)ccc32)cc1
InChIInChI=1S/C22H17NO5S/c1-15-5-8-20(9-6-15)29(26,27)23-12-11-16-13-19(7-10-21(16)23)28-18-4-2-3-17(14-18)22(24)25/h2-14H,1H3,(H,24,25)
InChIKeyCYSAOJBZWIQOAD-UHFFFAOYSA-N
XLogP4.68
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-1-(4-methylphenyl)sulfonylindole-5-carboxamide
CID 175152929
5-iodo-1-(4-methylphenyl)sulfonylindole
CID 10872988
5-bromo-1-(4-methylphenyl)sulfonylindole
CID 11954618
methyl 5-[3-[(Z)-C-aminocarbonohydrazonoyl]phenoxy]-1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 167504646
3-(4-ethylsulfonylphenoxy)benzoic acid
CID 61395541
3-naphthalen-2-yloxybenzoic acid
CID 10587676
1-[1-(4-methylphenyl)sulfonylindol-6-yl]ethanone
CID 12925074
5-(3,3-dimethylbut-1-ynyl)-1-(4-methylphenyl)sulfonylindole
CID 175964877
1-(benzenesulfonyl)indole;4-methylbenzene-1,3-dicarboxylic acid
CID 174496817
(4-methoxyphenyl)-[1-(4-methylphenyl)sulfonylindol-4-yl]methanone
CID 14880458
methyl 5-(3-cyanophenoxy)-1-(4-methylphenyl)sulfonylindole-4-carboxylate
CID 167504452
5-indol-1-yl-1-(4-methylphenyl)sulfonylindole
CID 177408616

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid?
The IUPAC name of 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid (CID 167504687) is 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid.
What is the SMILES notation for 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid?
The canonical SMILES for 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid is Cc1ccc(S(=O)(=O)n2ccc3cc(Oc4cccc(C(=O)O)c4)ccc32)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid?
The InChIKey is CYSAOJBZWIQOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S/c1-15-5-8-20(9-6-15)29(26,27)23-12-11-16-13-19(7-10-21(16)23)28-18-4-2-3-17(14-18)22(24)25/h2-14H,1H3,(H,24,25).
What are the key properties of 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid?
3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid has a molecular weight of 407.45 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)sulfonylindol-5-yl]oxybenzoic acid is sourced from PubChem (CID 167504687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).