2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid

C10H8BrF3O4S — CID 64565907

IUPAC2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CCC(F)(F)F)ccc1Br
InChIInChI=1S/C10H8BrF3O4S/c11-8-2-1-6(5-7(8)9(15)16)19(17,18)4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyGRPIKNBRMMALHZ-UHFFFAOYSA-N
MW361.14 g/mol
LogP2.87
Rot. Bonds4

About 2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid

2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid (PubChem CID 64565907) has the molecular formula C10H8BrF3O4S and a molecular weight of 361.14 g/mol. Its IUPAC name is 2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid
PubChem CID64565907
Molecular FormulaC10H8BrF3O4S
Molecular Weight361.14 g/mol
Exact Mass359.93
IUPAC Name2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)CCC(F)(F)F)ccc1Br
InChIInChI=1S/C10H8BrF3O4S/c11-8-2-1-6(5-7(8)9(15)16)19(17,18)4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,16)
InChIKeyGRPIKNBRMMALHZ-UHFFFAOYSA-N
XLogP2.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid?
The IUPAC name of 2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid (CID 64565907) is 2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid?
The canonical SMILES for 2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid is O=C(O)c1cc(S(=O)(=O)CCC(F)(F)F)ccc1Br.
What is the InChIKey of 2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid?
The InChIKey is GRPIKNBRMMALHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O4S/c11-8-2-1-6(5-7(8)9(15)16)19(17,18)4-3-10(12,13)14/h1-2,5H,3-4H2,(H,15,16).
What are the key properties of 2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid?
2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid has a molecular weight of 361.14 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(3,3,3-trifluoropropylsulfonyl)benzoic acid is sourced from PubChem (CID 64565907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).