[(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate

C14H17BrO4S — CID 42599912

IUPAC[(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate
SMILESCC/C(=C/C(C)OC(C)=O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO4S/c1-4-13(9-10(2)19-11(3)16)20(17,18)14-7-5-12(15)6-8-14/h5-10H,4H2,1-3H3/b13-9-
InChIKeyYZUUOHDLFIAYFZ-LCYFTJDESA-N
MW361.26 g/mol
LogP3.47
Rot. Bonds5

About [(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate

[(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate (PubChem CID 42599912) has the molecular formula C14H17BrO4S and a molecular weight of 361.26 g/mol. Its IUPAC name is [(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate
PubChem CID42599912
Molecular FormulaC14H17BrO4S
Molecular Weight361.26 g/mol
Exact Mass360.00
IUPAC Name[(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate
SMILESCC/C(=C/C(C)OC(C)=O)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H17BrO4S/c1-4-13(9-10(2)19-11(3)16)20(17,18)14-7-5-12(15)6-8-14/h5-10H,4H2,1-3H3/b13-9-
InChIKeyYZUUOHDLFIAYFZ-LCYFTJDESA-N
XLogP3.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(Z,2S)-4-(4-bromophenyl)sulfonylbut-3-en-2-yl] acetate
CID 42597134
2-(4-bromophenyl)sulfonylpentan-3-one
CID 64866533
[(1R)-1-(4-bromophenyl)ethyl] acetate
CID 11770642
ethyl (E,4R)-4-acetyloxy-2-methylpent-2-enoate
CID 10488247
2-(4-bromophenyl)sulfonylethyl 2-methylpropanoate
CID 67219058
[(2S,3S)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989836
[(2S,3R)-3-[(4-methylphenyl)sulfonylmethyl]-4-oxohexan-2-yl] acetate
CID 100989837
(2S,3R)-2-[(4-bromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 6362488
1-[(4-bromophenyl)sulfonimidoyl]ethanol
CID 121272520
2-[2-(4-bromophenyl)sulfonylethyl-methylamino]propanoic acid
CID 55096547
(2E,3S)-2-[1-(4-bromophenyl)sulfonylpropylidene]-3-methylthiirane
CID 16733732
1-(4-bromophenyl)sulfonyloxypropan-2-yl morpholine-4-carboxylate
CID 175355110

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate?
The IUPAC name of [(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate (CID 42599912) is [(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate.
What is the SMILES notation for [(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate?
The canonical SMILES for [(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate is CC/C(=C/C(C)OC(C)=O)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of [(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate?
The InChIKey is YZUUOHDLFIAYFZ-LCYFTJDESA-N. The full InChI is InChI=1S/C14H17BrO4S/c1-4-13(9-10(2)19-11(3)16)20(17,18)14-7-5-12(15)6-8-14/h5-10H,4H2,1-3H3/b13-9-.
What are the key properties of [(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate?
[(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate has a molecular weight of 361.26 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-(4-bromophenyl)sulfonylhex-3-en-2-yl] acetate is sourced from PubChem (CID 42599912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).