1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene

C13H17ClO4S — CID 18635981

IUPAC1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene
SMILESCOC(OC)/C(C)=C/CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-10(13(17-2)18-3)8-9-19(15,16)12-6-4-11(14)5-7-12/h4-8,13H,9H2,1-3H3/b10-8+
InChIKeyGSWKYOFSPLZHBX-CSKARUKUSA-N
MW304.80 g/mol
LogP2.68
Rot. Bonds6

About 1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene

1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene (PubChem CID 18635981) has the molecular formula C13H17ClO4S and a molecular weight of 304.80 g/mol. Its IUPAC name is 1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene.

Molecular Properties

Compound Name1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene
PubChem CID18635981
Molecular FormulaC13H17ClO4S
Molecular Weight304.80 g/mol
Exact Mass304.05
IUPAC Name1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene
SMILESCOC(OC)/C(C)=C/CS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C13H17ClO4S/c1-10(13(17-2)18-3)8-9-19(15,16)12-6-4-11(14)5-7-12/h4-8,13H,9H2,1-3H3/b10-8+
InChIKeyGSWKYOFSPLZHBX-CSKARUKUSA-N
XLogP2.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene?
The IUPAC name of 1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene (CID 18635981) is 1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene.
What is the SMILES notation for 1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene?
The canonical SMILES for 1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene is COC(OC)/C(C)=C/CS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene?
The InChIKey is GSWKYOFSPLZHBX-CSKARUKUSA-N. The full InChI is InChI=1S/C13H17ClO4S/c1-10(13(17-2)18-3)8-9-19(15,16)12-6-4-11(14)5-7-12/h4-8,13H,9H2,1-3H3/b10-8+.
What are the key properties of 1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene?
1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene has a molecular weight of 304.80 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[(E)-4,4-dimethoxy-3-methylbut-2-enyl]sulfonylbenzene is sourced from PubChem (CID 18635981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).