(2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane

C11H12BrFO3S — CID 86750318

IUPAC(2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane
SMILESO=S(=O)(C[C@H]1C[C@@H](Br)CO1)c1ccc(F)cc1
InChIInChI=1S/C11H12BrFO3S/c12-8-5-10(16-6-8)7-17(14,15)11-3-1-9(13)2-4-11/h1-4,8,10H,5-7H2/t8-,10-/m1/s1
InChIKeyJCLGIRTXRMCPFP-PSASIEDQSA-N
MW323.18 g/mol
LogP2.15
Rot. Bonds3

About (2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane

(2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane (PubChem CID 86750318) has the molecular formula C11H12BrFO3S and a molecular weight of 323.18 g/mol. Its IUPAC name is (2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane.

Molecular Properties

Compound Name(2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane
PubChem CID86750318
Molecular FormulaC11H12BrFO3S
Molecular Weight323.18 g/mol
Exact Mass321.97
IUPAC Name(2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane
SMILESO=S(=O)(C[C@H]1C[C@@H](Br)CO1)c1ccc(F)cc1
InChIInChI=1S/C11H12BrFO3S/c12-8-5-10(16-6-8)7-17(14,15)11-3-1-9(13)2-4-11/h1-4,8,10H,5-7H2/t8-,10-/m1/s1
InChIKeyJCLGIRTXRMCPFP-PSASIEDQSA-N
XLogP2.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 115474689
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(2S,4R)-2-(benzenesulfonylmethyl)-4-propan-2-yloxolane
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[4-[(4-fluorophenyl)sulfonylmethyl]cyclohexyl]methanamine;hydrochloride
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CID 97180789
2-[(4-bromophenyl)sulfonylmethyl]oxolane
CID 15474559
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CID 81212012
4-fluorobenzenesulfonic acid;hydrochloride
CID 87503782
(1R)-3-[[4-(2,4-difluorophenyl)phenyl]sulfonylmethyl]cyclopentan-1-ol
CID 58344310
(4-fluorophenyl)sulfonylmethyl 4-fluorobenzenesulfonate
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CID 28753239

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane?
The IUPAC name of (2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane (CID 86750318) is (2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane.
What is the SMILES notation for (2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane?
The canonical SMILES for (2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane is O=S(=O)(C[C@H]1C[C@@H](Br)CO1)c1ccc(F)cc1.
What is the InChIKey of (2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane?
The InChIKey is JCLGIRTXRMCPFP-PSASIEDQSA-N. The full InChI is InChI=1S/C11H12BrFO3S/c12-8-5-10(16-6-8)7-17(14,15)11-3-1-9(13)2-4-11/h1-4,8,10H,5-7H2/t8-,10-/m1/s1.
What are the key properties of (2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane?
(2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane has a molecular weight of 323.18 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-bromo-2-[(4-fluorophenyl)sulfonylmethyl]oxolane is sourced from PubChem (CID 86750318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).