4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid

C11H10ClNO4S — CID 43323787

IUPAC4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid
SMILESN#CCCCS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H10ClNO4S/c12-9-4-3-8(11(14)15)7-10(9)18(16,17)6-2-1-5-13/h3-4,7H,1-2,6H2,(H,14,15)
InChIKeyKDYAEGUMNYIRKO-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.12
Rot. Bonds5

About 4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid

4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid (PubChem CID 43323787) has the molecular formula C11H10ClNO4S and a molecular weight of 287.72 g/mol. Its IUPAC name is 4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid
PubChem CID43323787
Molecular FormulaC11H10ClNO4S
Molecular Weight287.72 g/mol
Exact Mass287.00
IUPAC Name4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid
SMILESN#CCCCS(=O)(=O)c1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H10ClNO4S/c12-9-4-3-8(11(14)15)7-10(9)18(16,17)6-2-1-5-13/h3-4,7H,1-2,6H2,(H,14,15)
InChIKeyKDYAEGUMNYIRKO-UHFFFAOYSA-N
XLogP2.12
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.12
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-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid
CID 43140911
4-chloro-3-pentylsulfonylbenzoic acid
CID 43323777
4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid
CID 62665661
4-chloro-3-octylsulfonylbenzoic acid
CID 43323778
2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43140764
4-chloro-3-prop-2-ynylsulfonylbenzoic acid
CID 43140976
4-chloro-3-[(E)-3-chloroprop-2-enyl]sulfonylbenzoic acid
CID 43140981
4-bromo-3-pent-4-ynylsulfonylbenzoic acid
CID 113374207
5-(4-amino-2-chlorophenyl)sulfonylpentanenitrile
CID 81181470
4-chloro-3-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 43140956
5-(2,5-dichlorophenyl)sulfonyl-2,2-dimethylpentanenitrile
CID 65263232
4-chloro-3-(pyridin-4-ylmethylsulfonyl)benzoic acid
CID 43323774

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid?
The IUPAC name of 4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid (CID 43323787) is 4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid.
What is the SMILES notation for 4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid?
The canonical SMILES for 4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid is N#CCCCS(=O)(=O)c1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid?
The InChIKey is KDYAEGUMNYIRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO4S/c12-9-4-3-8(11(14)15)7-10(9)18(16,17)6-2-1-5-13/h3-4,7H,1-2,6H2,(H,14,15).
What are the key properties of 4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid?
4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid has a molecular weight of 287.72 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid is sourced from PubChem (CID 43323787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).