(4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane

C15H20BrFO4S — CID 170218449

IUPAC(4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane
SMILESCC(C)OCC1C[C@@H](F)C(S(=O)(=O)c2ccc(Br)cc2)CO1
InChIInChI=1S/C15H20BrFO4S/c1-10(2)20-8-12-7-14(17)15(9-21-12)22(18,19)13-5-3-11(16)4-6-13/h3-6,10,12,14-15H,7-9H2,1-2H3/t12?,14-,15?/m1/s1
InChIKeyMJKJVBJBYSVSQA-HNFVBEJKSA-N
MW395.29 g/mol
LogP3.14
Rot. Bonds5

About (4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane

(4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane (PubChem CID 170218449) has the molecular formula C15H20BrFO4S and a molecular weight of 395.29 g/mol. Its IUPAC name is (4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane.

Molecular Properties

Compound Name(4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane
PubChem CID170218449
Molecular FormulaC15H20BrFO4S
Molecular Weight395.29 g/mol
Exact Mass394.02
IUPAC Name(4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane
SMILESCC(C)OCC1C[C@@H](F)C(S(=O)(=O)c2ccc(Br)cc2)CO1
InChIInChI=1S/C15H20BrFO4S/c1-10(2)20-8-12-7-14(17)15(9-21-12)22(18,19)13-5-3-11(16)4-6-13/h3-6,10,12,14-15H,7-9H2,1-2H3/t12?,14-,15?/m1/s1
InChIKeyMJKJVBJBYSVSQA-HNFVBEJKSA-N
XLogP3.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.29
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane?
The IUPAC name of (4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane (CID 170218449) is (4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane.
What is the SMILES notation for (4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane?
The canonical SMILES for (4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane is CC(C)OCC1C[C@@H](F)C(S(=O)(=O)c2ccc(Br)cc2)CO1.
What is the InChIKey of (4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane?
The InChIKey is MJKJVBJBYSVSQA-HNFVBEJKSA-N. The full InChI is InChI=1S/C15H20BrFO4S/c1-10(2)20-8-12-7-14(17)15(9-21-12)22(18,19)13-5-3-11(16)4-6-13/h3-6,10,12,14-15H,7-9H2,1-2H3/t12?,14-,15?/m1/s1.
What are the key properties of (4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane?
(4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane has a molecular weight of 395.29 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2-(propan-2-yloxymethyl)oxane is sourced from PubChem (CID 170218449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).