[3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene

C27H28O3S — CID 101056840

IUPAC[3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene
SMILESCCCCC(C=C(c1ccccc1)c1ccccc1)O/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28O3S/c1-2-3-17-25(30-20-21-31(28,29)26-18-11-6-12-19-26)22-27(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-16,18-22,25H,2-3,17H2,1H3/b21-20+
InChIKeyREANBUXTOGDDDW-QZQOTICOSA-N
MW432.59 g/mol
LogP6.64
Rot. Bonds10

About [3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene

[3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene (PubChem CID 101056840) has the molecular formula C27H28O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is [3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene.

Molecular Properties

Compound Name[3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene
PubChem CID101056840
Molecular FormulaC27H28O3S
Molecular Weight432.59 g/mol
Exact Mass432.18
IUPAC Name[3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene
SMILESCCCCC(C=C(c1ccccc1)c1ccccc1)O/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C27H28O3S/c1-2-3-17-25(30-20-21-31(28,29)26-18-11-6-12-19-26)22-27(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-16,18-22,25H,2-3,17H2,1H3/b21-20+
InChIKeyREANBUXTOGDDDW-QZQOTICOSA-N
XLogP6.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
[(E)-2-ethoxyethenyl]sulfonylbenzene
CID 13177777
(Z)-1-(benzenesulfonyl)-2-phenylundec-1-en-3-ol
CID 135077156
[(3R)-3-methyl-1-phenyldec-1-enyl]benzene
CID 101447550
[2-(benzenesulfonyl)-1-phenylethenyl]benzene
CID 822356
Se-phenyl 3-[(E)-2-(benzenesulfonyl)ethenoxy]butaneselenoate
CID 15305660
heptan-3-yl benzenesulfonate
CID 89440387
decan-5-yl benzenesulfonate
CID 174435902
ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate
CID 10644349
(E)-1-(benzenesulfonyl)-2-bromooct-1-en-3-ol
CID 102324017
2-[(Z)-2-(benzenesulfonyl)-2-phenylethenyl]-1-phenylpentan-1-one
CID 101235690
1,1-diphenylhept-1-en-3-one
CID 69091035

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene?
The IUPAC name of [3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene (CID 101056840) is [3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene.
What is the SMILES notation for [3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene?
The canonical SMILES for [3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene is CCCCC(C=C(c1ccccc1)c1ccccc1)O/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of [3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene?
The InChIKey is REANBUXTOGDDDW-QZQOTICOSA-N. The full InChI is InChI=1S/C27H28O3S/c1-2-3-17-25(30-20-21-31(28,29)26-18-11-6-12-19-26)22-27(23-13-7-4-8-14-23)24-15-9-5-10-16-24/h4-16,18-22,25H,2-3,17H2,1H3/b21-20+.
What are the key properties of [3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene?
[3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene has a molecular weight of 432.59 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-(benzenesulfonyl)ethenoxy]-1-phenylhept-1-enyl]benzene is sourced from PubChem (CID 101056840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).