(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane

C17H23BrFIO5S — CID 146654128

IUPAC(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane
SMILESCC(C)OCC1OCC(S(=O)(=O)c2ccc(Br)cc2)[C@H](F)[C@@H]1OC(C)I
InChIInChI=1S/C17H23BrFIO5S/c1-10(2)23-8-14-17(25-11(3)20)16(19)15(9-24-14)26(21,22)13-6-4-12(18)5-7-13/h4-7,10-11,14-17H,8-9H2,1-3H3/t11?,14?,15?,16-,17+/m0/s1
InChIKeyDHWXDXWEVMOFHM-OLANPKAQSA-N
MW565.24 g/mol
LogP3.92
Rot. Bonds7

About (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane

(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane (PubChem CID 146654128) has the molecular formula C17H23BrFIO5S and a molecular weight of 565.24 g/mol. Its IUPAC name is (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane.

Molecular Properties

Compound Name(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane
PubChem CID146654128
Molecular FormulaC17H23BrFIO5S
Molecular Weight565.24 g/mol
Exact Mass563.95
IUPAC Name(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane
SMILESCC(C)OCC1OCC(S(=O)(=O)c2ccc(Br)cc2)[C@H](F)[C@@H]1OC(C)I
InChIInChI=1S/C17H23BrFIO5S/c1-10(2)23-8-14-17(25-11(3)20)16(19)15(9-24-14)26(21,22)13-6-4-12(18)5-7-13/h4-7,10-11,14-17H,8-9H2,1-3H3/t11?,14?,15?,16-,17+/m0/s1
InChIKeyDHWXDXWEVMOFHM-OLANPKAQSA-N
XLogP3.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.24
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-5-(4-bromophenyl)sulfonyl-2-(propan-2-yloxymethyl)oxolan-2-yl]ethanethiol
CID 146233443
2-(4-bromophenyl)sulfonyloxirane
CID 66572374
[(2R,5S)-5-(4-bromophenyl)sulfonyl-2-ethyloxolan-3-yl]oxy-[[(2R,5S)-5-(4-bromophenyl)sulfonyl-3-propan-2-yloxyoxolan-2-yl]methoxy]-hydroxy-sulfanylidene-λ5-phosphane
CID 159460196
2-(4-bromophenyl)sulfonyl-N-methyl-4-propan-2-ylcyclohexan-1-amine
CID 64645859
3-(4-bromophenyl)sulfonyl-3,4-dihydro-2H-chromen-4-ol
CID 106585002
(2R,3R,4S,5R)-4-fluoro-5-methyl-3-propan-2-yloxy-2-(propan-2-yloxymethyl)oxane;methane;(1R,3S,4S,7S)-3-methyl-7-propan-2-yloxy-1-(propan-2-yloxymethyl)-2-oxabicyclo[2.2.1]heptane
CID 158516465
4-bromo-N-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzenesulfonamide
CID 87253100
4-bromo-N-methyl-N-(oxiran-2-ylmethyl)benzenesulfonamide
CID 87253101
2-(4-bromophenyl)sulfonylcycloheptan-1-ol
CID 106584989
2-(4-bromophenyl)sulfonyl-N-ethylcycloheptan-1-amine
CID 64645455
1-bromo-4-(difluoromethylsulfonyl)benzene
CID 19959949
(2S)-2-[[(1R)-1-(4-bromophenyl)-2,2,2-trifluoroethoxy]methyl]oxirane
CID 97179850

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane?
The IUPAC name of (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane (CID 146654128) is (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane.
What is the SMILES notation for (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane?
The canonical SMILES for (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane is CC(C)OCC1OCC(S(=O)(=O)c2ccc(Br)cc2)[C@H](F)[C@@H]1OC(C)I.
What is the InChIKey of (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane?
The InChIKey is DHWXDXWEVMOFHM-OLANPKAQSA-N. The full InChI is InChI=1S/C17H23BrFIO5S/c1-10(2)23-8-14-17(25-11(3)20)16(19)15(9-24-14)26(21,22)13-6-4-12(18)5-7-13/h4-7,10-11,14-17H,8-9H2,1-3H3/t11?,14?,15?,16-,17+/m0/s1.
What are the key properties of (3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane?
(3R,4R)-5-(4-bromophenyl)sulfonyl-4-fluoro-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane has a molecular weight of 565.24 g/mol, XLogP of 3.92, 7 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-3-(1-iodoethoxy)-2-(propan-2-yloxymethyl)oxane is sourced from PubChem (CID 146654128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).