3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid

C14H9Cl2FO3S — CID 107453506

IUPAC3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CS(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C14H9Cl2FO3S/c15-10-2-3-11(16)13(6-10)21(20)7-9-5-8(14(18)19)1-4-12(9)17/h1-6H,7H2,(H,18,19)
InChIKeyOUFFZYATMIZZEC-UHFFFAOYSA-N
MW347.19 g/mol
LogP4.14
Rot. Bonds4

About 3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid

3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid (PubChem CID 107453506) has the molecular formula C14H9Cl2FO3S and a molecular weight of 347.19 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid
PubChem CID107453506
Molecular FormulaC14H9Cl2FO3S
Molecular Weight347.19 g/mol
Exact Mass345.96
IUPAC Name3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(CS(=O)c2cc(Cl)ccc2Cl)c1
InChIInChI=1S/C14H9Cl2FO3S/c15-10-2-3-11(16)13(6-10)21(20)7-9-5-8(14(18)19)1-4-12(9)17/h1-6H,7H2,(H,18,19)
InChIKeyOUFFZYATMIZZEC-UHFFFAOYSA-N
XLogP4.14
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(4-bromophenyl)sulfinylmethyl]-4-fluorobenzoic acid
CID 107453528
4-chloro-3-[(5-chloro-2-fluorophenyl)methylsulfinyl]aniline
CID 103051963
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80549285
3-(ethylsulfinylmethyl)-4-fluorobenzoic acid
CID 107453518
2-[(2,5-dichlorophenyl)sulfinylmethyl]-5-fluoroaniline
CID 64769008
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzoic acid
CID 107452535
[4-[(2,5-dichlorophenyl)sulfinylmethyl]-3-fluorophenyl]methanamine
CID 81329209
3-[(5-bromo-2-fluorophenyl)methylsulfinyl]-4-chloroaniline
CID 81201986
3-[(2-bromophenyl)methylsulfinyl]-4-fluorobenzoic acid
CID 80558437
4-chloro-3-fluorobenzoic acid
CID 2736536
5-[(5-chloro-2-fluorophenyl)methylsulfinyl]-2-methylbenzoic acid
CID 103049333
3-fluoro-4-[(4-hydroxyphenyl)sulfinylmethyl]benzoic acid
CID 86714355

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid (CID 107453506) is 3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(CS(=O)c2cc(Cl)ccc2Cl)c1.
What is the InChIKey of 3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid?
The InChIKey is OUFFZYATMIZZEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2FO3S/c15-10-2-3-11(16)13(6-10)21(20)7-9-5-8(14(18)19)1-4-12(9)17/h1-6H,7H2,(H,18,19).
What are the key properties of 3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid?
3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid has a molecular weight of 347.19 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)sulfinylmethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107453506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).