4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid

C23H18O5S — CID 167349931

IUPAC4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)c2ccccc2C#Cc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C23H18O5S/c1-16-15-20(28-2)13-14-21(16)29(26,27)22-6-4-3-5-18(22)10-7-17-8-11-19(12-9-17)23(24)25/h3-6,8-9,11-15H,1-2H3,(H,24,25)
InChIKeyAGWYIGUOKMXRRF-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.93
Rot. Bonds4

About 4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid

4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid (PubChem CID 167349931) has the molecular formula C23H18O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid
PubChem CID167349931
Molecular FormulaC23H18O5S
Molecular Weight406.46 g/mol
Exact Mass406.09
IUPAC Name4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid
SMILESCOc1ccc(S(=O)(=O)c2ccccc2C#Cc2ccc(C(=O)O)cc2)c(C)c1
InChIInChI=1S/C23H18O5S/c1-16-15-20(28-2)13-14-21(16)29(26,27)22-6-4-3-5-18(22)10-7-17-8-11-19(12-9-17)23(24)25/h3-6,8-9,11-15H,1-2H3,(H,24,25)
InChIKeyAGWYIGUOKMXRRF-UHFFFAOYSA-N
XLogP3.93
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxy-2-methylphenyl)sulfonyl-3-methylphenyl] acetate
CID 89408239
4-methoxy-2-methyl-1-[2-(4-methylphenyl)ethynyl]benzene
CID 142297569
4-[2-[2-[2-(4-carboxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]benzoic acid
CID 102265510
1-(4-methoxy-2-methylphenyl)-3-(4-methoxyphenyl)prop-2-yn-1-one
CID 18182744
3-(4-methoxy-2-methylphenyl)-1-phenylprop-2-yn-1-one
CID 102133146
4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150025753
4-(4-methoxy-2-methylphenyl)sulfanylbenzoic acid
CID 91878618
5-[2-(4-methoxy-2-methylphenyl)ethynyl]-N-[methyl-(3-methylphenyl)-oxo-λ6-sulfanylidene]pyridine-3-carboxamide
CID 87165237
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
[2-methyl-4-(2-phenylethynyl)phenyl] 4-methoxybenzoate
CID 129214017
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate
CID 135072661

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid?
The IUPAC name of 4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid (CID 167349931) is 4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid?
The canonical SMILES for 4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid is COc1ccc(S(=O)(=O)c2ccccc2C#Cc2ccc(C(=O)O)cc2)c(C)c1.
What is the InChIKey of 4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid?
The InChIKey is AGWYIGUOKMXRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5S/c1-16-15-20(28-2)13-14-21(16)29(26,27)22-6-4-3-5-18(22)10-7-17-8-11-19(12-9-17)23(24)25/h3-6,8-9,11-15H,1-2H3,(H,24,25).
What are the key properties of 4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid?
4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid has a molecular weight of 406.46 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methoxy-2-methylphenyl)sulfonylphenyl]ethynyl]benzoic acid is sourced from PubChem (CID 167349931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).