2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid

C11H9Cl2NO4S — CID 43140764

IUPAC2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid
SMILESN#CCCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C11H9Cl2NO4S/c12-7-3-4-8(10(13)9(7)11(15)16)19(17,18)6-2-1-5-14/h3-4H,1-2,6H2,(H,15,16)
InChIKeyYRIMDGJXFICQLU-UHFFFAOYSA-N
MW322.17 g/mol
LogP2.77
Rot. Bonds5

About 2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid

2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid (PubChem CID 43140764) has the molecular formula C11H9Cl2NO4S and a molecular weight of 322.17 g/mol. Its IUPAC name is 2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid
PubChem CID43140764
Molecular FormulaC11H9Cl2NO4S
Molecular Weight322.17 g/mol
Exact Mass320.96
IUPAC Name2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid
SMILESN#CCCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C11H9Cl2NO4S/c12-7-3-4-8(10(13)9(7)11(15)16)19(17,18)6-2-1-5-14/h3-4H,1-2,6H2,(H,15,16)
InChIKeyYRIMDGJXFICQLU-UHFFFAOYSA-N
XLogP2.77
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 52.77
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

2,6-dichloro-3-pent-4-ynylsulfonylbenzoic acid
CID 113374204
4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43323787
2,6-dichloro-3-(2-hydroxypropylsulfonyl)benzoic acid
CID 65277506
2,6-dichloro-3-[2-[(2-methylpropan-2-yl)oxy]ethylsulfonyl]benzoic acid
CID 115942987
3-but-2-ynylsulfonyl-2,6-dichlorobenzoic acid
CID 55057646
2,6-dichloro-3-(2-cyanopropylsulfamoyl)benzoic acid
CID 62668420
2,6-dichloro-3-[ethyl(methyl)sulfamoyl]benzoic acid
CID 43263300
3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid
CID 43140911
5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile
CID 81181470
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-(5-hydroxypentylsulfamoyl)benzoic acid
CID 107316637

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid?
The IUPAC name of 2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid (CID 43140764) is 2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid?
The canonical SMILES for 2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid is N#CCCCS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid?
The InChIKey is YRIMDGJXFICQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO4S/c12-7-3-4-8(10(13)9(7)11(15)16)19(17,18)6-2-1-5-14/h3-4H,1-2,6H2,(H,15,16).
What are the key properties of 2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid?
2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid has a molecular weight of 322.17 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid is sourced from PubChem (CID 43140764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).