2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid

C14H20O4S — CID 106727832

IUPAC2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid
SMILESCc1cccc(C(CCS(=O)(=O)C(C)C)C(=O)O)c1
InChIInChI=1S/C14H20O4S/c1-10(2)19(17,18)8-7-13(14(15)16)12-6-4-5-11(3)9-12/h4-6,9-10,13H,7-8H2,1-3H3,(H,15,16)
InChIKeyBDNLWADBRDMOEN-UHFFFAOYSA-N
MW284.38 g/mol
LogP2.38
Rot. Bonds6

About 2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid

2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid (PubChem CID 106727832) has the molecular formula C14H20O4S and a molecular weight of 284.38 g/mol. Its IUPAC name is 2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid
PubChem CID106727832
Molecular FormulaC14H20O4S
Molecular Weight284.38 g/mol
Exact Mass284.11
IUPAC Name2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid
SMILESCc1cccc(C(CCS(=O)(=O)C(C)C)C(=O)O)c1
InChIInChI=1S/C14H20O4S/c1-10(2)19(17,18)8-7-13(14(15)16)12-6-4-5-11(3)9-12/h4-6,9-10,13H,7-8H2,1-3H3,(H,15,16)
InChIKeyBDNLWADBRDMOEN-UHFFFAOYSA-N
XLogP2.38
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethylsulfonyl-2-(3-methylphenyl)butanoic acid
CID 79436746
(2S)-5-amino-2-(3-methylphenyl)-5-oxopentanoic acid
CID 176716064
2-(3-methylphenyl)-4-phenylbutanoic acid
CID 79436887
5,5-dimethyl-2-(3-methylphenyl)hexanoic acid
CID 79437191
2-(3-methylphenyl)-4-(trifluoromethoxy)butanoic acid
CID 79436322
(2R)-4-methoxy-2-(3-methylphenyl)-4-oxobutanoic acid
CID 159328207
2-(3-methylphenyl)-3-trimethylsilylpropanoic acid
CID 106322983
2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 79437094
2-phenyl-3-propan-2-ylsulfonylpropanoic acid
CID 64560377
4-methylsulfonyl-2-phenylbutanoic acid
CID 65429649
3-(4-fluorophenoxy)-2-(3-methylphenyl)propanoic acid
CID 117243455
2-(3-methylphenyl)-4-(oxolan-2-yl)butanoic acid
CID 79436331

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid?
The IUPAC name of 2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid (CID 106727832) is 2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid.
What is the SMILES notation for 2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid?
The canonical SMILES for 2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid is Cc1cccc(C(CCS(=O)(=O)C(C)C)C(=O)O)c1.
What is the InChIKey of 2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid?
The InChIKey is BDNLWADBRDMOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4S/c1-10(2)19(17,18)8-7-13(14(15)16)12-6-4-5-11(3)9-12/h4-6,9-10,13H,7-8H2,1-3H3,(H,15,16).
What are the key properties of 2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid?
2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid has a molecular weight of 284.38 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-4-propan-2-ylsulfonylbutanoic acid is sourced from PubChem (CID 106727832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).