(4-fluorophenyl) 2-bromobenzenesulfonate

C12H8BrFO3S — CID 71534263

IUPAC(4-fluorophenyl) 2-bromobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1)c1ccccc1Br
InChIInChI=1S/C12H8BrFO3S/c13-11-3-1-2-4-12(11)18(15,16)17-10-7-5-9(14)6-8-10/h1-8H
InChIKeyIRDADKLSTGZGTK-UHFFFAOYSA-N
MW331.16 g/mol
LogP3.36
Rot. Bonds3

About (4-fluorophenyl) 2-bromobenzenesulfonate

(4-fluorophenyl) 2-bromobenzenesulfonate (PubChem CID 71534263) has the molecular formula C12H8BrFO3S and a molecular weight of 331.16 g/mol. Its IUPAC name is (4-fluorophenyl) 2-bromobenzenesulfonate.

Molecular Properties

Compound Name(4-fluorophenyl) 2-bromobenzenesulfonate
PubChem CID71534263
Molecular FormulaC12H8BrFO3S
Molecular Weight331.16 g/mol
Exact Mass329.94
IUPAC Name(4-fluorophenyl) 2-bromobenzenesulfonate
SMILESO=S(=O)(Oc1ccc(F)cc1)c1ccccc1Br
InChIInChI=1S/C12H8BrFO3S/c13-11-3-1-2-4-12(11)18(15,16)17-10-7-5-9(14)6-8-10/h1-8H
InChIKeyIRDADKLSTGZGTK-UHFFFAOYSA-N
XLogP3.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-difluorophenyl) 2-bromobenzenesulfonate
CID 26943973
(2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate
CID 7330492
(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate
CID 26944289
(2-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
[4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate
CID 31391128
(2-phenylphenyl) 2-bromobenzenesulfonate
CID 26946686
1-bromo-2-(4-fluorophenoxy)benzene
CID 18423530
[2-oxo-4-(trifluoromethyl)chromen-7-yl] 2-bromobenzenesulfonate
CID 31390918
(2-ethoxyphenyl) 2-bromobenzenesulfonate
CID 26948942
[4-[5-[(2,6-difluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]phenyl] 2-bromobenzenesulfonate
CID 175498821
(2-oxo-4-propylchromen-7-yl) 2-bromobenzenesulfonate
CID 31390914
2-(2-bromophenyl)sulfonyl-1-(4-fluorophenyl)ethanone
CID 64642384

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 2-bromobenzenesulfonate?
The IUPAC name of (4-fluorophenyl) 2-bromobenzenesulfonate (CID 71534263) is (4-fluorophenyl) 2-bromobenzenesulfonate.
What is the SMILES notation for (4-fluorophenyl) 2-bromobenzenesulfonate?
The canonical SMILES for (4-fluorophenyl) 2-bromobenzenesulfonate is O=S(=O)(Oc1ccc(F)cc1)c1ccccc1Br.
What is the InChIKey of (4-fluorophenyl) 2-bromobenzenesulfonate?
The InChIKey is IRDADKLSTGZGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFO3S/c13-11-3-1-2-4-12(11)18(15,16)17-10-7-5-9(14)6-8-10/h1-8H.
What are the key properties of (4-fluorophenyl) 2-bromobenzenesulfonate?
(4-fluorophenyl) 2-bromobenzenesulfonate has a molecular weight of 331.16 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 2-bromobenzenesulfonate is sourced from PubChem (CID 71534263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).