3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid

C11H10FNO4S — CID 43140911

IUPAC3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid
SMILESN#CCCCS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H10FNO4S/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)
InChIKeyHKWGGFSFEAMFFW-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.60
Rot. Bonds5

About 3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid

3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid (PubChem CID 43140911) has the molecular formula C11H10FNO4S and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid
PubChem CID43140911
Molecular FormulaC11H10FNO4S
Molecular Weight271.27 g/mol
Exact Mass271.03
IUPAC Name3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid
SMILESN#CCCCS(=O)(=O)c1cc(C(=O)O)ccc1F
InChIInChI=1S/C11H10FNO4S/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)
InChIKeyHKWGGFSFEAMFFW-UHFFFAOYSA-N
XLogP1.60
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.60
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

4-chloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43323787
3-(2,3-dihydroxypropylsulfonyl)-4-fluorobenzoic acid
CID 82850938
4-fluoro-3-[3-(oxolan-2-yl)propylsulfonyl]benzoic acid
CID 65162800
3-fluoro-4-(3-hydroxypropylsulfonyl)benzoic acid
CID 79186797
4-bromo-3-pent-4-ynylsulfonylbenzoic acid
CID 113374207
3-(2-cyanopropylsulfamoyl)-4-fluorobenzoic acid
CID 62668422
3-[2-(dimethylamino)-2-oxoethyl]sulfonyl-4-fluorobenzoic acid
CID 43323658
4-fluoro-3-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82866210
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid
CID 62665661
2,6-dichloro-3-(3-cyanopropylsulfonyl)benzoic acid
CID 43140764
4-fluoro-3-[(5-methyl-3-pyridinyl)methylsulfonyl]benzoic acid
CID 102881270

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid?
The IUPAC name of 3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid (CID 43140911) is 3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid.
What is the SMILES notation for 3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid?
The canonical SMILES for 3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid is N#CCCCS(=O)(=O)c1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid?
The InChIKey is HKWGGFSFEAMFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNO4S/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 3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid?
3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid has a molecular weight of 271.27 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanopropylsulfonyl)-4-fluorobenzoic acid is sourced from PubChem (CID 43140911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).