4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid

C10H9BrF4O3S — CID 175159231

IUPAC4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid
SMILESCC(F)(F)C(F)(F)C(Br)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H9BrF4O3S/c1-9(12,13)10(14,15)8(11)6-2-4-7(5-3-6)19(16,17)18/h2-5,8H,1H3,(H,16,17,18)
InChIKeyXPCURUFYVZXIKU-UHFFFAOYSA-N
MW365.14 g/mol
LogP3.66
Rot. Bonds4

About 4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid

4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid (PubChem CID 175159231) has the molecular formula C10H9BrF4O3S and a molecular weight of 365.14 g/mol. Its IUPAC name is 4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid
PubChem CID175159231
Molecular FormulaC10H9BrF4O3S
Molecular Weight365.14 g/mol
Exact Mass363.94
IUPAC Name4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid
SMILESCC(F)(F)C(F)(F)C(Br)c1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C10H9BrF4O3S/c1-9(12,13)10(14,15)8(11)6-2-4-7(5-3-6)19(16,17)18/h2-5,8H,1H3,(H,16,17,18)
InChIKeyXPCURUFYVZXIKU-UHFFFAOYSA-N
XLogP3.66
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.14
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid?
The IUPAC name of 4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid (CID 175159231) is 4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid.
What is the SMILES notation for 4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid?
The canonical SMILES for 4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid is CC(F)(F)C(F)(F)C(Br)c1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid?
The InChIKey is XPCURUFYVZXIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF4O3S/c1-9(12,13)10(14,15)8(11)6-2-4-7(5-3-6)19(16,17)18/h2-5,8H,1H3,(H,16,17,18).
What are the key properties of 4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid?
4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid has a molecular weight of 365.14 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2,2,3,3-tetrafluorobutyl)benzenesulfonic acid is sourced from PubChem (CID 175159231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).