2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid

C19H22O5S — CID 19878738

IUPAC2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCOCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H22O5S/c1-15-7-9-17(10-8-15)25(22,23)18(19(20)21)12-14-24-13-11-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,20,21)
InChIKeyIEHSUBIVCMDIML-UHFFFAOYSA-N
MW362.45 g/mol
LogP2.87
Rot. Bonds9

About 2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid

2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid (PubChem CID 19878738) has the molecular formula C19H22O5S and a molecular weight of 362.45 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid
PubChem CID19878738
Molecular FormulaC19H22O5S
Molecular Weight362.45 g/mol
Exact Mass362.12
IUPAC Name2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid
SMILESCc1ccc(S(=O)(=O)C(CCOCCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C19H22O5S/c1-15-7-9-17(10-8-15)25(22,23)18(19(20)21)12-14-24-13-11-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,20,21)
InChIKeyIEHSUBIVCMDIML-UHFFFAOYSA-N
XLogP2.87
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
2-(benzenesulfonyl)-10-phenyldecanoic acid
CID 23047834
7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047702
6-anilino-2-(4-methylphenyl)sulfonylhexanoic acid
CID 23181830
ethyl 2-(benzenesulfonyl)-4-phenylbutanoate
CID 102448987
2-(4-methylphenyl)sulfonyl-8-methylsulfonyloctanoic acid
CID 23181813
2-(benzenesulfonyl)-4-ethenoxybutanoic acid
CID 59550034
7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047726
4-methyl-2-(4-methylphenyl)sulfonylpent-4-enoic acid
CID 11953713
2-(benzenesulfonyl)-4-hydroxybutanoic acid
CID 135331065
2-[2-(2-amino-3-phenylpropanoyl)oxyethoxy]ethyl 2-amino-3-phenylpropanoate;bis(4-methylbenzenesulfonic acid)
CID 123551906
2-[4-[(3-chlorobenzoyl)amino]phenyl]sulfonyl-4-phenylmethoxybutanoic acid
CID 56961859

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid (CID 19878738) is 2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid is Cc1ccc(S(=O)(=O)C(CCOCCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid?
The InChIKey is IEHSUBIVCMDIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O5S/c1-15-7-9-17(10-8-15)25(22,23)18(19(20)21)12-14-24-13-11-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,20,21).
What are the key properties of 2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid?
2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid has a molecular weight of 362.45 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonyl-4-(2-phenylethoxy)butanoic acid is sourced from PubChem (CID 19878738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).