6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate

C23H28O5S — CID 59445237

IUPAC6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate
SMILESCC(=O)OCCCCCCOc1ccc(/C=C/c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H28O5S/c1-19(24)27-17-5-3-4-6-18-28-22-13-9-20(10-14-22)7-8-21-11-15-23(16-12-21)29(2,25)26/h7-16H,3-6,17-18H2,1-2H3/b8-7+
InChIKeyZCRXTTZQGOCAQE-BQYQJAHWSA-N
MW416.54 g/mol
LogP4.76
Rot. Bonds11

About 6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate

6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate (PubChem CID 59445237) has the molecular formula C23H28O5S and a molecular weight of 416.54 g/mol. Its IUPAC name is 6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate.

Molecular Properties

Compound Name6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate
PubChem CID59445237
Molecular FormulaC23H28O5S
Molecular Weight416.54 g/mol
Exact Mass416.17
IUPAC Name6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate
SMILESCC(=O)OCCCCCCOc1ccc(/C=C/c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C23H28O5S/c1-19(24)27-17-5-3-4-6-18-28-22-13-9-20(10-14-22)7-8-21-11-15-23(16-12-21)29(2,25)26/h7-16H,3-6,17-18H2,1-2H3/b8-7+
InChIKeyZCRXTTZQGOCAQE-BQYQJAHWSA-N
XLogP4.76
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

6-(4-methylsulfonylphenoxy)hexan-1-ol
CID 107705402
1-(5-chloropentoxy)-4-methylsulfonylbenzene
CID 43806955
N-methylsulfonyl-4-(4-methylsulfonylphenoxy)butanamide
CID 56800043
11-[4-[2-(4-nitrophenyl)ethenyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 54394617
6-(4-methylsulfonylphenoxy)hexan-3-one
CID 106801965
1-[6-(3-methylbuta-1,3-dien-2-yloxy)hexoxy]-4-[(E)-prop-1-enyl]benzene
CID 144942641
1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonyldodecan-1-ol
CID 67772116
1-[4-[2-(4-octadecoxyphenyl)ethenyl]phenyl]sulfonylhexan-1-ol
CID 67772978
2-[4-[(E)-2-[4-(benzenesulfonyl)phenyl]ethenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 19020041
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
2-amino-4-(4-methylsulfonylphenoxy)butanamide
CID 63035136
2,2-dimethyl-5-(4-methylsulfonylphenoxy)pentanoic acid
CID 65259917

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate?
The IUPAC name of 6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate (CID 59445237) is 6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate.
What is the SMILES notation for 6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate?
The canonical SMILES for 6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate is CC(=O)OCCCCCCOc1ccc(/C=C/c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate?
The InChIKey is ZCRXTTZQGOCAQE-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H28O5S/c1-19(24)27-17-5-3-4-6-18-28-22-13-9-20(10-14-22)7-8-21-11-15-23(16-12-21)29(2,25)26/h7-16H,3-6,17-18H2,1-2H3/b8-7+.
What are the key properties of 6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate?
6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate has a molecular weight of 416.54 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenoxy]hexyl acetate is sourced from PubChem (CID 59445237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).