2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid

C13H16O7S — CID 45126598

IUPAC2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid
SMILESCOc1ccc(CS(=O)(=O)C(C)(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H16O7S/c1-13(12(16)17,7-11(14)15)21(18,19)8-9-3-5-10(20-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAGTOKOKXQMHKNC-UHFFFAOYSA-N
MW316.33 g/mol
LogP0.93
Rot. Bonds7

About 2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid

2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid (PubChem CID 45126598) has the molecular formula C13H16O7S and a molecular weight of 316.33 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid
PubChem CID45126598
Molecular FormulaC13H16O7S
Molecular Weight316.33 g/mol
Exact Mass316.06
IUPAC Name2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid
SMILESCOc1ccc(CS(=O)(=O)C(C)(CC(=O)O)C(=O)O)cc1
InChIInChI=1S/C13H16O7S/c1-13(12(16)17,7-11(14)15)21(18,19)8-9-3-5-10(20-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyAGTOKOKXQMHKNC-UHFFFAOYSA-N
XLogP0.93
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid
CID 66097459
2,2-difluoro-3-hydroxy-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 55167754
2-[(3-methoxyphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81229600
(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-2-phenylpropan-2-ol
CID 1474364
2-ethyl-2-[(4-methoxyphenyl)methyl]butanoic acid
CID 79015562
3-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 131843624
3-hydroxy-4-[[2-(4-methoxyphenyl)acetyl]amino]-3-methylbutanoic acid
CID 66001117
7-(4-methoxyphenyl)-2,2-dimethylheptanoic acid
CID 139937428
3-[(4-methoxyphenyl)methylsulfanyl]-3-phenylbutanoic acid
CID 70059462
5-[(4-methoxyphenyl)methylsulfonyl]furan-2-carboxylic acid
CID 63941435
(2S)-2-amino-4-(4-methoxyphenyl)-2-methylbutanoic acid
CID 93380969

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid?
The IUPAC name of 2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid (CID 45126598) is 2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid?
The canonical SMILES for 2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid is COc1ccc(CS(=O)(=O)C(C)(CC(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid?
The InChIKey is AGTOKOKXQMHKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7S/c1-13(12(16)17,7-11(14)15)21(18,19)8-9-3-5-10(20-2)6-4-9/h3-6H,7-8H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid?
2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid has a molecular weight of 316.33 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylsulfonyl]-2-methylbutanedioic acid is sourced from PubChem (CID 45126598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).