5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid

C19H18O5S — CID 23047837

IUPAC5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid
SMILESCOc1ccc(C#CCC(C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H18O5S/c1-14-6-12-17(13-7-14)25(22,23)18(19(20)21)5-3-4-15-8-10-16(24-2)11-9-15/h6-13,18H,5H2,1-2H3,(H,20,21)
InChIKeyQZIOEKPQJACAMT-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.67
Rot. Bonds5

About 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid

5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid (PubChem CID 23047837) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid
PubChem CID23047837
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid
SMILESCOc1ccc(C#CCC(C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H18O5S/c1-14-6-12-17(13-7-14)25(22,23)18(19(20)21)5-3-4-15-8-10-16(24-2)11-9-15/h6-13,18H,5H2,1-2H3,(H,20,21)
InChIKeyQZIOEKPQJACAMT-UHFFFAOYSA-N
XLogP2.67
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.67
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

5-(4-methoxyphenyl)-2-(4-methylphenoxy)pent-4-ynoic acid
CID 19878798
ethyl 5-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoate
CID 23047739
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
2-(4-methoxyphenyl)sulfonyl-6-phenoxyhexanoic acid
CID 18416928
ethyl 2-(4-methoxyphenyl)sulfonylpent-4-ynoate
CID 11066382
2-hydroxy-4-(4-methoxyphenyl)sulfonylpentanoic acid
CID 70021771
ethyl 2-(4-methoxyphenyl)sulfonylpentanoate
CID 10979504
N-[4-(4-methoxyphenyl)but-3-ynyl]-4-methyl-N-(2-methyl-3-oxopropyl)benzenesulfonamide
CID 177461493
7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047726
4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
CID 11953713
2-(4-but-2-ynoxyphenyl)sulfonylbutanoic acid
CID 57449387
[(1S)-1-carboxyethyl]-[3-(4-chlorophenyl)prop-2-ynyl]-hydroxy-(4-methoxyphenyl)sulfonylazanium
CID 20610881

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid?
The IUPAC name of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid (CID 23047837) is 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid is COc1ccc(C#CCC(C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid?
The InChIKey is QZIOEKPQJACAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-14-6-12-17(13-7-14)25(22,23)18(19(20)21)5-3-4-15-8-10-16(24-2)11-9-15/h6-13,18H,5H2,1-2H3,(H,20,21).
What are the key properties of 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid?
5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid has a molecular weight of 358.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-2-(4-methylphenyl)sulfonylpent-4-ynoic acid is sourced from PubChem (CID 23047837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).