4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid

C15H22O5S — CID 61484599

IUPAC4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)CCOCCC(C)C
InChIInChI=1S/C15H22O5S/c1-11(2)6-7-20-8-9-21(18,19)14-10-13(15(16)17)5-4-12(14)3/h4-5,10-11H,6-9H2,1-3H3,(H,16,17)
InChIKeyVFONJQWDSVUMLY-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.53
Rot. Bonds8

About 4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid

4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid (PubChem CID 61484599) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
PubChem CID61484599
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)CCOCCC(C)C
InChIInChI=1S/C15H22O5S/c1-11(2)6-7-20-8-9-21(18,19)14-10-13(15(16)17)5-4-12(14)3/h4-5,10-11H,6-9H2,1-3H3,(H,16,17)
InChIKeyVFONJQWDSVUMLY-UHFFFAOYSA-N
XLogP2.53
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.53
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

4-methyl-3-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]benzoic acid
CID 61490697
3-(2-methoxyethylsulfonyl)-4-methylbenzoic acid
CID 43140809
4-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484418
4-methyl-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588864
3-(carboxymethylsulfonyl)-4-methylbenzoic acid
CID 82365764
4-ethyl-3-(3-methylbutylsulfonyl)benzoic acid
CID 43312377
4-methyl-3-(5-methylhexan-2-ylsulfamoyl)benzoic acid
CID 43401328
5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid
CID 43457325
3-[ethyl(2-methylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 43273604
3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid
CID 106454152
4-bromo-3-[2-(3-methoxypropoxy)ethylsulfonyl]benzoic acid
CID 103180851
3-butan-2-ylsulfonyl-4-methylbenzoic acid
CID 43140818

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid?
The IUPAC name of 4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid (CID 61484599) is 4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid?
The canonical SMILES for 4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)CCOCCC(C)C.
What is the InChIKey of 4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid?
The InChIKey is VFONJQWDSVUMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-11(2)6-7-20-8-9-21(18,19)14-10-13(15(16)17)5-4-12(14)3/h4-5,10-11H,6-9H2,1-3H3,(H,16,17).
What are the key properties of 4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid?
4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid has a molecular weight of 314.40 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 61484599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).