2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid

C19H22O6S2 — CID 19609073

IUPAC2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid
SMILESCc1ccc(S(=O)(=O)CC(C(C)C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22O6S2/c1-13-4-8-16(9-5-13)26(22,23)12-18(15(3)19(20)21)27(24,25)17-10-6-14(2)7-11-17/h4-11,15,18H,12H2,1-3H3,(H,20,21)
InChIKeyGLTAMYCHEIYQKN-UHFFFAOYSA-N
MW410.51 g/mol
LogP2.64
Rot. Bonds7

About 2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid

2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid (PubChem CID 19609073) has the molecular formula C19H22O6S2 and a molecular weight of 410.51 g/mol. Its IUPAC name is 2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid.

Molecular Properties

Compound Name2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid
PubChem CID19609073
Molecular FormulaC19H22O6S2
Molecular Weight410.51 g/mol
Exact Mass410.09
IUPAC Name2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid
SMILESCc1ccc(S(=O)(=O)CC(C(C)C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C19H22O6S2/c1-13-4-8-16(9-5-13)26(22,23)12-18(15(3)19(20)21)27(24,25)17-10-6-14(2)7-11-17/h4-11,15,18H,12H2,1-3H3,(H,20,21)
InChIKeyGLTAMYCHEIYQKN-UHFFFAOYSA-N
XLogP2.64
TPSA105.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-methylphenyl)sulfonylbutanoic acid
CID 15758469
3-(benzenesulfonyl)-5-hydroxy-2-methylpentanoic acid
CID 135330971
(2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylmethyl]-1-phenylbutan-1-one
CID 100989865
1-(2,2-diiodoethylsulfonyl)-4-methylbenzene
CID 10993804
(2R)-N,N-dimethyl-1-(4-methylphenyl)sulfonylpropan-2-amine
CID 169438793
1-[3,4-bis-(4-methylphenyl)sulfonylbutylsulfonyl]-4-methylbenzene
CID 69003799
2-methyl-3-(4-methylphenyl)sulfonyl-N-phenylpropanamide
CID 10245288
3-(4-methylphenyl)sulfonyl-2-[(4-methylphenyl)sulfonylmethyl]-1-[4-(2-methylpropanoyl)phenyl]propan-1-one
CID 139307124
carbonic acid;1-methyl-4-prop-2-enylsulfonylbenzene
CID 159550827
1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one
CID 100989847
ethyl 2-(4-methylphenyl)sulfonylpropanoate
CID 10848678

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid?
The IUPAC name of 2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid (CID 19609073) is 2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid.
What is the SMILES notation for 2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid?
The canonical SMILES for 2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid is Cc1ccc(S(=O)(=O)CC(C(C)C(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid?
The InChIKey is GLTAMYCHEIYQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6S2/c1-13-4-8-16(9-5-13)26(22,23)12-18(15(3)19(20)21)27(24,25)17-10-6-14(2)7-11-17/h4-11,15,18H,12H2,1-3H3,(H,20,21).
What are the key properties of 2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid?
2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid has a molecular weight of 410.51 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3,4-bis-(4-methylphenyl)sulfonylbutanoic acid is sourced from PubChem (CID 19609073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).