2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid

C11H11BrF2O4S — CID 106264100

IUPAC2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H11BrF2O4S/c1-11(2,10(15)16)19(17,18)5-6-8(13)4-3-7(12)9(6)14/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyANKOKUGXWYIMEL-UHFFFAOYSA-N
MW357.17 g/mol
LogP2.51
Rot. Bonds4

About 2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid

2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid (PubChem CID 106264100) has the molecular formula C11H11BrF2O4S and a molecular weight of 357.17 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid
PubChem CID106264100
Molecular FormulaC11H11BrF2O4S
Molecular Weight357.17 g/mol
Exact Mass355.95
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)S(=O)(=O)Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C11H11BrF2O4S/c1-11(2,10(15)16)19(17,18)5-6-8(13)4-3-7(12)9(6)14/h3-4H,5H2,1-2H3,(H,15,16)
InChIKeyANKOKUGXWYIMEL-UHFFFAOYSA-N
XLogP2.51
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.17
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2,4-difluoro-3-[(2-fluorophenyl)sulfonylmethyl]benzene
CID 106272385
2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 106273990
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]acetic acid
CID 106262897
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
2-[(3-bromo-2,6-difluorophenyl)methyl-(carboxymethyl)amino]acetic acid
CID 114165830
1-(3-bromo-2,6-difluorophenyl)-3-methoxy-2-methylpropan-2-ol
CID 106265143
4-(3-bromo-2,6-difluorophenyl)-2-methylbutanoic acid
CID 106273954
2-acetamido-3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propanoic acid
CID 106262927
2-[(3-bromo-2,6-difluorophenyl)methylamino]-2-phenylpropan-1-ol
CID 106263794
1-amino-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272455

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid (CID 106264100) is 2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid is CC(C)(C(=O)O)S(=O)(=O)Cc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid?
The InChIKey is ANKOKUGXWYIMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O4S/c1-11(2,10(15)16)19(17,18)5-6-8(13)4-3-7(12)9(6)14/h3-4H,5H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid?
2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid has a molecular weight of 357.17 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methylsulfonyl]-2-methylpropanoic acid is sourced from PubChem (CID 106264100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).