3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid

C11H8Cl2O4S — CID 55057646

IUPAC3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid
SMILESCC#CCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C11H8Cl2O4S/c1-2-3-6-18(16,17)8-5-4-7(12)9(10(8)13)11(14)15/h4-5H,6H2,1H3,(H,14,15)
InChIKeyOUNAMOFFWYFXJY-UHFFFAOYSA-N
MW307.15 g/mol
LogP2.49
Rot. Bonds3

About 3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid

3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid (PubChem CID 55057646) has the molecular formula C11H8Cl2O4S and a molecular weight of 307.15 g/mol. Its IUPAC name is 3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid.

Molecular Properties

Compound Name3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid
PubChem CID55057646
Molecular FormulaC11H8Cl2O4S
Molecular Weight307.15 g/mol
Exact Mass305.95
IUPAC Name3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid
SMILESCC#CCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C11H8Cl2O4S/c1-2-3-6-18(16,17)8-5-4-7(12)9(10(8)13)11(14)15/h4-5H,6H2,1H3,(H,14,15)
InChIKeyOUNAMOFFWYFXJY-UHFFFAOYSA-N
XLogP2.49
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.15
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid
CID 65277506
2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid
CID 113374204
2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
CID 115942987
2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43140764
2,6-dichloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263300
3-(tert-butylsulfamoyl)-2,6-dichlorobenzoic acid
CID 16771513
2,6-dichloro-3-(pentan-3-ylsulfamoyl)benzoic acid
CID 29030781
2,6-dichloro-3-(2-hydroxypropylsulfamoyl)benzoic acid
CID 43499058
2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid
CID 62668420
3-[butan-2-yl(ethyl)sulfamoyl]-2,6-dichlorobenzoic acid
CID 43274410
2,6-dichloro-3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247630
2,6-dichloro-3-[1-(ethylamino)-1-oxopropan-2-yl]sulfonylbenzoic acid
CID 43140748

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid?
The IUPAC name of 3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid (CID 55057646) is 3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid.
What is the SMILES notation for 3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid?
The canonical SMILES for 3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid is CC#CCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid?
The InChIKey is OUNAMOFFWYFXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2O4S/c1-2-3-6-18(16,17)8-5-4-7(12)9(10(8)13)11(14)15/h4-5H,6H2,1H3,(H,14,15).
What are the key properties of 3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid?
3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid has a molecular weight of 307.15 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid is sourced from PubChem (CID 55057646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).