3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid

C10H6BrCl2F5O2S — CID 134413232

IUPAC3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2cc(Br)cc(S(F)(F)(F)(F)F)c2)C1(Cl)Cl
InChIInChI=1S/C10H6BrCl2F5O2S/c11-5-1-4(7-8(9(19)20)10(7,12)13)2-6(3-5)21(14,15,16,17)18/h1-3,7-8H,(H,19,20)
InChIKeyPMVFYCLSVLTBND-UHFFFAOYSA-N
MW436.02 g/mol
LogP6.08
Rot. Bonds3

About 3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid

3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid (PubChem CID 134413232) has the molecular formula C10H6BrCl2F5O2S and a molecular weight of 436.02 g/mol. Its IUPAC name is 3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
PubChem CID134413232
Molecular FormulaC10H6BrCl2F5O2S
Molecular Weight436.02 g/mol
Exact Mass433.86
IUPAC Name3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2cc(Br)cc(S(F)(F)(F)(F)F)c2)C1(Cl)Cl
InChIInChI=1S/C10H6BrCl2F5O2S/c11-5-1-4(7-8(9(19)20)10(7,12)13)2-6(3-5)21(14,15,16,17)18/h1-3,7-8H,(H,19,20)
InChIKeyPMVFYCLSVLTBND-UHFFFAOYSA-N
XLogP6.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.02
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid?
The IUPAC name of 3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid (CID 134413232) is 3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid.
What is the SMILES notation for 3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid?
The canonical SMILES for 3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid is O=C(O)C1C(c2cc(Br)cc(S(F)(F)(F)(F)F)c2)C1(Cl)Cl.
What is the InChIKey of 3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid?
The InChIKey is PMVFYCLSVLTBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrCl2F5O2S/c11-5-1-4(7-8(9(19)20)10(7,12)13)2-6(3-5)21(14,15,16,17)18/h1-3,7-8H,(H,19,20).
What are the key properties of 3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid?
3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid has a molecular weight of 436.02 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid is sourced from PubChem (CID 134413232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).