2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid

C16H11BrF2O4S — CID 139368389

IUPAC2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C(Sc1ccc(F)cc1)c1ccc(Br)cc1F
InChIInChI=1S/C16H11BrF2O4S/c17-8-1-6-11(12(19)7-8)14(13(15(20)21)16(22)23)24-10-4-2-9(18)3-5-10/h1-7,13-14H,(H,20,21)(H,22,23)
InChIKeyYSVVNVZVCKXUOQ-UHFFFAOYSA-N
MW417.23 g/mol
LogP4.35
Rot. Bonds6

About 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid

2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid (PubChem CID 139368389) has the molecular formula C16H11BrF2O4S and a molecular weight of 417.23 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid
PubChem CID139368389
Molecular FormulaC16H11BrF2O4S
Molecular Weight417.23 g/mol
Exact Mass415.95
IUPAC Name2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid
SMILESO=C(O)C(C(=O)O)C(Sc1ccc(F)cc1)c1ccc(Br)cc1F
InChIInChI=1S/C16H11BrF2O4S/c17-8-1-6-11(12(19)7-8)14(13(15(20)21)16(22)23)24-10-4-2-9(18)3-5-10/h1-7,13-14H,(H,20,21)(H,22,23)
InChIKeyYSVVNVZVCKXUOQ-UHFFFAOYSA-N
XLogP4.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid (CID 139368389) is 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid is O=C(O)C(C(=O)O)C(Sc1ccc(F)cc1)c1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid?
The InChIKey is YSVVNVZVCKXUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrF2O4S/c17-8-1-6-11(12(19)7-8)14(13(15(20)21)16(22)23)24-10-4-2-9(18)3-5-10/h1-7,13-14H,(H,20,21)(H,22,23).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid?
2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid has a molecular weight of 417.23 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)-(4-fluorophenyl)sulfanylmethyl]propanedioic acid is sourced from PubChem (CID 139368389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).