[3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate

C26H28O6S — CID 73078458

IUPAC[3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate
SMILESCC(=O)OC(COCc1ccccc1)C(COCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28O6S/c1-21(27)32-25(19-30-17-22-11-5-2-6-12-22)26(20-31-18-23-13-7-3-8-14-23)33(28,29)24-15-9-4-10-16-24/h2-16,25-26H,17-20H2,1H3
InChIKeyQTTTYKIGRWUZQP-UHFFFAOYSA-N
MW468.57 g/mol
LogP4.19
Rot. Bonds12

About [3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate

[3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate (PubChem CID 73078458) has the molecular formula C26H28O6S and a molecular weight of 468.57 g/mol. Its IUPAC name is [3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate.

Molecular Properties

Compound Name[3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate
PubChem CID73078458
Molecular FormulaC26H28O6S
Molecular Weight468.57 g/mol
Exact Mass468.16
IUPAC Name[3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate
SMILESCC(=O)OC(COCc1ccccc1)C(COCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H28O6S/c1-21(27)32-25(19-30-17-22-11-5-2-6-12-22)26(20-31-18-23-13-7-3-8-14-23)33(28,29)24-15-9-4-10-16-24/h2-16,25-26H,17-20H2,1H3
InChIKeyQTTTYKIGRWUZQP-UHFFFAOYSA-N
XLogP4.19
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 891523
4-(Isopropylsulfonyl)benzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 1300413
Ethyl 2,3,4-tri-O-benzyl-b-L-thiofucopyranoside
CID 10896107
Phenyl 2,3,4-Tri-O-benzyl-1-thio-beta-L-fucopyranoside
CID 10875084
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (Z)-
CID 3053243
Thiophene, tetrahydro-3,4-dibenzyloxy-, 1,1-dioxide, (E)-
CID 3053244
2-Fluorobenzyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 2221601
[(3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)thiolan-2-yl] acetate
CID 11145250
benzyl 2-[(2R)-2-acetyloxy-3-bis(phenylmethoxy)phosphoryloxypropyl]sulfinylacetate
CID 11387581
(4-Methylsulfanylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 24325396
[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-phenylsulfanyloxolan-2-yl]methyl trifluoromethanesulfonate
CID 11124519
benzyl (E)-3-(benzenesulfonyl)-3-fluoroprop-2-enoate
CID 13866140

Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate?
The IUPAC name of [3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate (CID 73078458) is [3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate.
What is the SMILES notation for [3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate?
The canonical SMILES for [3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate is CC(=O)OC(COCc1ccccc1)C(COCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of [3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate?
The InChIKey is QTTTYKIGRWUZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6S/c1-21(27)32-25(19-30-17-22-11-5-2-6-12-22)26(20-31-18-23-13-7-3-8-14-23)33(28,29)24-15-9-4-10-16-24/h2-16,25-26H,17-20H2,1H3.
What are the key properties of [3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate?
[3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate has a molecular weight of 468.57 g/mol, XLogP of 4.19, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)-1,4-bis(phenylmethoxy)butan-2-yl] acetate is sourced from PubChem (CID 73078458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).