2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate

C12H13BrF3NO3S — CID 168940557

IUPAC2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate
SMILESO=S(=O)(OCC(F)(F)F)c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C12H13BrF3NO3S/c13-10-7-9(21(18,19)20-8-12(14,15)16)3-4-11(10)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8H2
InChIKeyINOWACQXFZAWCJ-UHFFFAOYSA-N
MW388.21 g/mol
LogP3.32
Rot. Bonds4

About 2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate

2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate (PubChem CID 168940557) has the molecular formula C12H13BrF3NO3S and a molecular weight of 388.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate
PubChem CID168940557
Molecular FormulaC12H13BrF3NO3S
Molecular Weight388.21 g/mol
Exact Mass386.98
IUPAC Name2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate
SMILESO=S(=O)(OCC(F)(F)F)c1ccc(N2CCCC2)c(Br)c1
InChIInChI=1S/C12H13BrF3NO3S/c13-10-7-9(21(18,19)20-8-12(14,15)16)3-4-11(10)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8H2
InChIKeyINOWACQXFZAWCJ-UHFFFAOYSA-N
XLogP3.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.21
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate?
The IUPAC name of 2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate (CID 168940557) is 2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate is O=S(=O)(OCC(F)(F)F)c1ccc(N2CCCC2)c(Br)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate?
The InChIKey is INOWACQXFZAWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO3S/c13-10-7-9(21(18,19)20-8-12(14,15)16)3-4-11(10)17-5-1-2-6-17/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate?
2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate has a molecular weight of 388.21 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-bromo-4-pyrrolidin-1-ylbenzenesulfonate is sourced from PubChem (CID 168940557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).