(1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate

C20H24O5S — CID 2896216

IUPAC(1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate
SMILESCCCCS(=O)(=O)CC(COc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C20H24O5S/c1-2-3-14-26(22,23)16-19(15-24-18-12-8-5-9-13-18)25-20(21)17-10-6-4-7-11-17/h4-13,19H,2-3,14-16H2,1H3
InChIKeyWMNYXXJCLJKMKY-UHFFFAOYSA-N
MW376.47 g/mol
LogP3.51
Rot. Bonds10

About (1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate

(1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate (PubChem CID 2896216) has the molecular formula C20H24O5S and a molecular weight of 376.47 g/mol. Its IUPAC name is (1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate.

Molecular Properties

Compound Name(1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate
PubChem CID2896216
Molecular FormulaC20H24O5S
Molecular Weight376.47 g/mol
Exact Mass376.13
IUPAC Name(1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate
SMILESCCCCS(=O)(=O)CC(COc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C20H24O5S/c1-2-3-14-26(22,23)16-19(15-24-18-12-8-5-9-13-18)25-20(21)17-10-6-4-7-11-17/h4-13,19H,2-3,14-16H2,1H3
InChIKeyWMNYXXJCLJKMKY-UHFFFAOYSA-N
XLogP3.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

octan-3-yl benzoate
CID 12820016
1-phenoxypropan-2-yl benzoate
CID 59854364
decan-4-yl benzoate
CID 13141769
[2-(4-octoxybenzoyl)oxy-2-phenylethyl] 4-octoxybenzoate
CID 19742341
[2-(4-decoxybenzoyl)oxy-2-phenylethyl] 4-decoxybenzoate
CID 19742408
1-phenoxydecan-2-yl dihydrogen phosphate
CID 122612592
1-phenylhexyl benzoate
CID 57263824
1-hydroxydecyl benzoate
CID 54112556
1,3-bis(2-ethylhexanoyloxy)propan-2-yl benzoate
CID 165352471
1-phenylpropyl 4-pentoxybenzoate
CID 54114898
cerium;pentyl benzenecarboperoxoate
CID 159802548
1-hydroxypentan-3-yl benzoate
CID 66896563

Frequently Asked Questions

What is the IUPAC name of (1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate?
The IUPAC name of (1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate (CID 2896216) is (1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate.
What is the SMILES notation for (1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate?
The canonical SMILES for (1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate is CCCCS(=O)(=O)CC(COc1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of (1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate?
The InChIKey is WMNYXXJCLJKMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5S/c1-2-3-14-26(22,23)16-19(15-24-18-12-8-5-9-13-18)25-20(21)17-10-6-4-7-11-17/h4-13,19H,2-3,14-16H2,1H3.
What are the key properties of (1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate?
(1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate has a molecular weight of 376.47 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butylsulfonyl-3-phenoxypropan-2-yl) benzoate is sourced from PubChem (CID 2896216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).