(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane

C17H24BrFO5S — CID 170059311

IUPAC(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane
SMILESCC(C)OC1OCC(S(=O)(=O)c2ccc(Br)cc2)[C@H](F)[C@@H]1OC(C)C
InChIInChI=1S/C17H24BrFO5S/c1-10(2)23-16-15(19)14(9-22-17(16)24-11(3)4)25(20,21)13-7-5-12(18)6-8-13/h5-8,10-11,14-17H,9H2,1-4H3/t14?,15-,16-,17?/m0/s1
InChIKeyWXISTGRJWYQMBI-YZUHTNEWSA-N
MW439.34 g/mol
LogP3.50
Rot. Bonds6

About (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane

(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane (PubChem CID 170059311) has the molecular formula C17H24BrFO5S and a molecular weight of 439.34 g/mol. Its IUPAC name is (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane.

Molecular Properties

Compound Name(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane
PubChem CID170059311
Molecular FormulaC17H24BrFO5S
Molecular Weight439.34 g/mol
Exact Mass438.05
IUPAC Name(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane
SMILESCC(C)OC1OCC(S(=O)(=O)c2ccc(Br)cc2)[C@H](F)[C@@H]1OC(C)C
InChIInChI=1S/C17H24BrFO5S/c1-10(2)23-16-15(19)14(9-22-17(16)24-11(3)4)25(20,21)13-7-5-12(18)6-8-13/h5-8,10-11,14-17H,9H2,1-4H3/t14?,15-,16-,17?/m0/s1
InChIKeyWXISTGRJWYQMBI-YZUHTNEWSA-N
XLogP3.50
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane?
The IUPAC name of (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane (CID 170059311) is (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane.
What is the SMILES notation for (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane?
The canonical SMILES for (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane is CC(C)OC1OCC(S(=O)(=O)c2ccc(Br)cc2)[C@H](F)[C@@H]1OC(C)C.
What is the InChIKey of (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane?
The InChIKey is WXISTGRJWYQMBI-YZUHTNEWSA-N. The full InChI is InChI=1S/C17H24BrFO5S/c1-10(2)23-16-15(19)14(9-22-17(16)24-11(3)4)25(20,21)13-7-5-12(18)6-8-13/h5-8,10-11,14-17H,9H2,1-4H3/t14?,15-,16-,17?/m0/s1.
What are the key properties of (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane?
(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane has a molecular weight of 439.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-2,3-di(propan-2-yloxy)oxane is sourced from PubChem (CID 170059311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).