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

C9H7BrF4O3S — CID 175561715

IUPAC4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)c(C(F)C(F)C(F)F)c1
InChIInChI=1S/C9H7BrF4O3S/c10-6-2-1-4(18(15,16)17)3-5(6)7(11)8(12)9(13)14/h1-3,7-9H,(H,15,16,17)
InChIKeyBIAAAQNAZHAVCO-UHFFFAOYSA-N
MW351.12 g/mol
LogP3.31
Rot. Bonds4

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

4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid (PubChem CID 175561715) has the molecular formula C9H7BrF4O3S and a molecular weight of 351.12 g/mol. Its IUPAC name is 4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid
PubChem CID175561715
Molecular FormulaC9H7BrF4O3S
Molecular Weight351.12 g/mol
Exact Mass349.92
IUPAC Name4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(Br)c(C(F)C(F)C(F)F)c1
InChIInChI=1S/C9H7BrF4O3S/c10-6-2-1-4(18(15,16)17)3-5(6)7(11)8(12)9(13)14/h1-3,7-9H,(H,15,16,17)
InChIKeyBIAAAQNAZHAVCO-UHFFFAOYSA-N
XLogP3.31
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid?
The IUPAC name of 4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid (CID 175561715) is 4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid.
What is the SMILES notation for 4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid?
The canonical SMILES for 4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid is O=S(=O)(O)c1ccc(Br)c(C(F)C(F)C(F)F)c1.
What is the InChIKey of 4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid?
The InChIKey is BIAAAQNAZHAVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF4O3S/c10-6-2-1-4(18(15,16)17)3-5(6)7(11)8(12)9(13)14/h1-3,7-9H,(H,15,16,17).
What are the key properties of 4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid?
4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid has a molecular weight of 351.12 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(1,2,3,3-tetrafluoropropyl)benzenesulfonic acid is sourced from PubChem (CID 175561715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).