3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid

C14H11ClFNO2S — CID 107452056

IUPAC3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESNc1ccc(SCc2cc(C(=O)O)ccc2F)cc1Cl
InChIInChI=1S/C14H11ClFNO2S/c15-11-6-10(2-4-13(11)17)20-7-9-5-8(14(18)19)1-3-12(9)16/h1-6H,7,17H2,(H,18,19)
InChIKeyORMIRANFFNQUBJ-UHFFFAOYSA-N
MW311.77 g/mol
LogP4.05
Rot. Bonds4

About 3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid

3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid (PubChem CID 107452056) has the molecular formula C14H11ClFNO2S and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
PubChem CID107452056
Molecular FormulaC14H11ClFNO2S
Molecular Weight311.77 g/mol
Exact Mass311.02
IUPAC Name3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
SMILESNc1ccc(SCc2cc(C(=O)O)ccc2F)cc1Cl
InChIInChI=1S/C14H11ClFNO2S/c15-11-6-10(2-4-13(11)17)20-7-9-5-8(14(18)19)1-3-12(9)16/h1-6H,7,17H2,(H,18,19)
InChIKeyORMIRANFFNQUBJ-UHFFFAOYSA-N
XLogP4.05
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-amino-3-methylphenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452050
4-[(4-amino-3-chlorophenyl)sulfanylmethyl]benzoic acid
CID 79149177
3-chloro-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102670294
3-[(2,6-dichlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452017
4-[(2,5-difluorophenyl)methylsulfanyl]benzoic acid
CID 54948936
2-[(3-chloro-4-fluorophenyl)sulfanylmethyl]benzoic acid
CID 43415527
3-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzoic acid
CID 107452029
4-(4-amino-3-chlorophenyl)sulfanylbenzoic acid
CID 91879983
4-fluoro-3-[(2-fluorophenyl)sulfanylmethyl]benzoic acid
CID 63098399
3-[(4-aminophenyl)sulfanylmethyl]-4-fluorobenzohydrazide
CID 107459173
3-bromo-4-[(3,4-difluorophenyl)sulfanylmethyl]benzoic acid
CID 102765703
3-[(4-amino-2-chlorophenyl)sulfanylmethyl]-4-fluorobenzamide
CID 43305542

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid (CID 107452056) is 3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid is Nc1ccc(SCc2cc(C(=O)O)ccc2F)cc1Cl.
What is the InChIKey of 3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid?
The InChIKey is ORMIRANFFNQUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2S/c15-11-6-10(2-4-13(11)17)20-7-9-5-8(14(18)19)1-3-12(9)16/h1-6H,7,17H2,(H,18,19).
What are the key properties of 3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid?
3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid has a molecular weight of 311.77 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-chlorophenyl)sulfanylmethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107452056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).