3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid

C11H10BrClO4S — CID 81487887

IUPAC3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)C/C=C/Cl
InChIInChI=1S/C11H10BrClO4S/c1-7-9(12)5-8(11(14)15)6-10(7)18(16,17)4-2-3-13/h2-3,5-6H,4H2,1H3,(H,14,15)/b3-2+
InChIKeyXVCRCTITUJGTMQ-NSCUHMNNSA-N
MW353.62 g/mol
LogP2.98
Rot. Bonds4

About 3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid

3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid (PubChem CID 81487887) has the molecular formula C11H10BrClO4S and a molecular weight of 353.62 g/mol. Its IUPAC name is 3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid.

Molecular Properties

Compound Name3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid
PubChem CID81487887
Molecular FormulaC11H10BrClO4S
Molecular Weight353.62 g/mol
Exact Mass351.92
IUPAC Name3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)C/C=C/Cl
InChIInChI=1S/C11H10BrClO4S/c1-7-9(12)5-8(11(14)15)6-10(7)18(16,17)4-2-3-13/h2-3,5-6H,4H2,1H3,(H,14,15)/b3-2+
InChIKeyXVCRCTITUJGTMQ-NSCUHMNNSA-N
XLogP2.98
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.62
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-methyl-5-pentylsulfonylbenzoic acid
CID 81488271
3-bromo-5-(2-ethylbutylsulfonyl)-4-methylbenzoic acid
CID 82928754
4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid
CID 43140981
3-bromo-5-(2,3-dihydroxypropylsulfonyl)-4-methylbenzoic acid
CID 82850567
3-bromo-5-[3-(dimethylamino)propylsulfonyl]-4-methylbenzoic acid
CID 114525765
3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 81480259
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262
3-bromo-4-methyl-5-[2-(2-methylpropoxy)ethylsulfonyl]benzoic acid
CID 106454152
3-bromo-5-[2-(dimethylamino)ethyl-methylsulfamoyl]-4-methylbenzoic acid
CID 81479863
3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
CID 81475629
3-bromo-5-[ethyl(propan-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 81488453

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid?
The IUPAC name of 3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid (CID 81487887) is 3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid.
What is the SMILES notation for 3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid?
The canonical SMILES for 3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)C/C=C/Cl.
What is the InChIKey of 3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid?
The InChIKey is XVCRCTITUJGTMQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H10BrClO4S/c1-7-9(12)5-8(11(14)15)6-10(7)18(16,17)4-2-3-13/h2-3,5-6H,4H2,1H3,(H,14,15)/b3-2+.
What are the key properties of 3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid?
3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid has a molecular weight of 353.62 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(E)-3-chloroprop-2-enyl]sulfonyl-4-methylbenzoic acid is sourced from PubChem (CID 81487887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).