1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene

C21H23ClO2S — CID 176831789

IUPAC1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C/C(=C\C/C=C/c2ccccc2)CCCl)cc1
InChIInChI=1S/C21H23ClO2S/c1-18-11-13-21(14-12-18)25(23,24)17-20(15-16-22)10-6-5-9-19-7-3-2-4-8-19/h2-5,7-14H,6,15-17H2,1H3/b9-5+,20-10-
InChIKeyOSSXWBRGQRAQCB-DXQMBWDBSA-N
MW374.93 g/mol
LogP5.43
Rot. Bonds8

About 1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene

1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene (PubChem CID 176831789) has the molecular formula C21H23ClO2S and a molecular weight of 374.93 g/mol. Its IUPAC name is 1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene
PubChem CID176831789
Molecular FormulaC21H23ClO2S
Molecular Weight374.93 g/mol
Exact Mass374.11
IUPAC Name1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene
SMILESCc1ccc(S(=O)(=O)C/C(=C\C/C=C/c2ccccc2)CCCl)cc1
InChIInChI=1S/C21H23ClO2S/c1-18-11-13-21(14-12-18)25(23,24)17-20(15-16-22)10-6-5-9-19-7-3-2-4-8-19/h2-5,7-14H,6,15-17H2,1H3/b9-5+,20-10-
InChIKeyOSSXWBRGQRAQCB-DXQMBWDBSA-N
XLogP5.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.93
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(Z)-2-(2-chloroethyl)undec-2-enyl]sulfonyl-4-methylbenzene
CID 176831801
(4-methylphenyl)-oxo-(3-phenylprop-2-enoxy)-sulfanylidene-λ6-sulfane
CID 54209699
4-methylbenzenesulfonate;[(E)-3-phenylprop-2-enyl]azanium
CID 10542631
1-[(4-methylphenyl)sulfonylmethyl]-2-[(E)-2-phenylethenyl]benzene
CID 10882589
[(E)-2-phenylethenyl] 4-methylbenzenesulfonate
CID 42643365
(1Z,3E)-1-(4-methylphenyl)sulfonyl-4-phenylbuta-1,3-dien-2-olate
CID 134098337
4-methyl-N-[(2Z,4E)-5-phenylpenta-2,4-dienyl]benzenesulfonamide
CID 10519274
4-methyl-N,N-bis[(E)-3-phenylprop-2-enyl]aniline
CID 10617075
4-methyl-N-(4-methylpenta-2,3-dienyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 46188827
[(Z)-3-phenylprop-2-enyl] N-(4-methylphenyl)sulfonylcarbamate
CID 102353447
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886
(2E,4E)-2-(4-methylphenyl)sulfonyl-5-phenylpenta-2,4-dienenitrile
CID 6117154

Frequently Asked Questions

What is the IUPAC name of 1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene (CID 176831789) is 1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene is Cc1ccc(S(=O)(=O)C/C(=C\C/C=C/c2ccccc2)CCCl)cc1.
What is the InChIKey of 1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene?
The InChIKey is OSSXWBRGQRAQCB-DXQMBWDBSA-N. The full InChI is InChI=1S/C21H23ClO2S/c1-18-11-13-21(14-12-18)25(23,24)17-20(15-16-22)10-6-5-9-19-7-3-2-4-8-19/h2-5,7-14H,6,15-17H2,1H3/b9-5+,20-10-.
What are the key properties of 1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene?
1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene has a molecular weight of 374.93 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z,5E)-2-(2-chloroethyl)-6-phenylhexa-2,5-dienyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 176831789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).