3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid

C14H19BrO5S — CID 106454152

IUPAC3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)CCOCC(C)C
InChIInChI=1S/C14H19BrO5S/c1-9(2)8-20-4-5-21(18,19)13-7-11(14(16)17)6-12(15)10(13)3/h6-7,9H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyPWUWVMWIPSSGHB-UHFFFAOYSA-N
MW379.27 g/mol
LogP2.90
Rot. Bonds7

About 3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid

3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid (PubChem CID 106454152) has the molecular formula C14H19BrO5S and a molecular weight of 379.27 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid
PubChem CID106454152
Molecular FormulaC14H19BrO5S
Molecular Weight379.27 g/mol
Exact Mass378.01
IUPAC Name3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)CCOCC(C)C
InChIInChI=1S/C14H19BrO5S/c1-9(2)8-20-4-5-21(18,19)13-7-11(14(16)17)6-12(15)10(13)3/h6-7,9H,4-5,8H2,1-3H3,(H,16,17)
InChIKeyPWUWVMWIPSSGHB-UHFFFAOYSA-N
XLogP2.90
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 52.90
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

3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271
3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid
CID 114525765
3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid
CID 82928754
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453
3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid
CID 82850567
4-bromo-3-[2-(2-methylpropoxy)ethylsulfamoyl]benzoic acid
CID 115588874
3-bromo-4-methyl-5-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 81488672
3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
CID 81479670
3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid
CID 81487887
4-methyl-3-[2-(3-methylbutoxy)ethylsulfonyl]benzoic acid
CID 61484599
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid?
The IUPAC name of 3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid (CID 106454152) is 3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid?
The canonical SMILES for 3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)CCOCC(C)C.
What is the InChIKey of 3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid?
The InChIKey is PWUWVMWIPSSGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO5S/c1-9(2)8-20-4-5-21(18,19)13-7-11(14(16)17)6-12(15)10(13)3/h6-7,9H,4-5,8H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid?
3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid has a molecular weight of 379.27 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid is sourced from PubChem (CID 106454152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).