2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid

C14H20O6S — CID 105354511

IUPAC2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid
SMILESCOc1ccc(CS(=O)(=O)C(C(=O)O)C(C)C)cc1OC
InChIInChI=1S/C14H20O6S/c1-9(2)13(14(15)16)21(17,18)8-10-5-6-11(19-3)12(7-10)20-4/h5-7,9,13H,8H2,1-4H3,(H,15,16)
InChIKeyNXAXTOWRRLPFFT-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.73
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid

2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid (PubChem CID 105354511) has the molecular formula C14H20O6S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid
PubChem CID105354511
Molecular FormulaC14H20O6S
Molecular Weight316.38 g/mol
Exact Mass316.10
IUPAC Name2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid
SMILESCOc1ccc(CS(=O)(=O)C(C(=O)O)C(C)C)cc1OC
InChIInChI=1S/C14H20O6S/c1-9(2)13(14(15)16)21(17,18)8-10-5-6-11(19-3)12(7-10)20-4/h5-7,9,13H,8H2,1-4H3,(H,15,16)
InChIKeyNXAXTOWRRLPFFT-UHFFFAOYSA-N
XLogP1.73
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-fluoro-4-methoxyphenyl)methylsulfonyl]propanoic acid
CID 43332376
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
1-[(3,4-dimethoxyphenyl)methylsulfonyl]propan-2-amine
CID 81188878
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
3-methyl-2-(pyridin-4-ylmethylsulfonyl)butanoic acid
CID 105354705
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
2-chloro-3-(3,4-dimethoxyphenyl)propanoic acid
CID 83969809
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate
CID 21192341
2-[(2,5-difluorophenyl)methylsulfonyl]-3-methylbutanoic acid
CID 105354520

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid (CID 105354511) is 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid is COc1ccc(CS(=O)(=O)C(C(=O)O)C(C)C)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid?
The InChIKey is NXAXTOWRRLPFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O6S/c1-9(2)13(14(15)16)21(17,18)8-10-5-6-11(19-3)12(7-10)20-4/h5-7,9,13H,8H2,1-4H3,(H,15,16).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid?
2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid has a molecular weight of 316.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylsulfonyl]-3-methylbutanoic acid is sourced from PubChem (CID 105354511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).