[2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate

C24H24O4S — CID 10431594

IUPAC[2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate
SMILESCC(=O)OC(c1ccccc1)C(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24O4S/c1-19(25)28-24(21-13-7-3-8-14-21)23(18-17-20-11-5-2-6-12-20)29(26,27)22-15-9-4-10-16-22/h2-16,23-24H,17-18H2,1H3
InChIKeyNXXQJMAUOHOITN-UHFFFAOYSA-N
MW408.52 g/mol
LogP4.77
Rot. Bonds8

About [2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate

[2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate (PubChem CID 10431594) has the molecular formula C24H24O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is [2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate.

Molecular Properties

Compound Name[2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate
PubChem CID10431594
Molecular FormulaC24H24O4S
Molecular Weight408.52 g/mol
Exact Mass408.14
IUPAC Name[2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate
SMILESCC(=O)OC(c1ccccc1)C(CCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H24O4S/c1-19(25)28-24(21-13-7-3-8-14-21)23(18-17-20-11-5-2-6-12-20)29(26,27)22-15-9-4-10-16-22/h2-16,23-24H,17-18H2,1H3
InChIKeyNXXQJMAUOHOITN-UHFFFAOYSA-N
XLogP4.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
(2,5-Dimethylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24980822
Benzyl 2-octylsulfonylacetate
CID 479451
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate
CID 11387581
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
5-(Benzenesulfonyl)-2,3-diphenyl-7-oxabicyclo[2.2.1]hept-2-ene
CID 44421527
US8815951, Epoxide Hydrolase Inhibitor 11
CID 86766827
benzyl (E)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate
CID 13866140
[3-(Benzenesulfonyl)-2,2-difluoro-1-phenylbut-3-enoxy]methylbenzene
CID 72708013
[(1R,5R,6S)-5,6-bis(benzenesulfonyl)-3-fluorocyclohex-2-en-1-yl]oxymethylbenzene
CID 134854229

Frequently Asked Questions

What is the IUPAC name of [2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate?
The IUPAC name of [2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate (CID 10431594) is [2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate.
What is the SMILES notation for [2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate?
The canonical SMILES for [2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate is CC(=O)OC(c1ccccc1)C(CCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate?
The InChIKey is NXXQJMAUOHOITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O4S/c1-19(25)28-24(21-13-7-3-8-14-21)23(18-17-20-11-5-2-6-12-20)29(26,27)22-15-9-4-10-16-22/h2-16,23-24H,17-18H2,1H3.
What are the key properties of [2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate?
[2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate has a molecular weight of 408.52 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzenesulfonyl)-1,4-diphenylbutyl] acetate is sourced from PubChem (CID 10431594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).