[2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate

C24H28O6S — CID 15373664

IUPAC[2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate
SMILESO=C(OCC1CCCCC1C1OCC(CS(=O)(=O)c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C24H28O6S/c25-23(18-9-3-1-4-10-18)28-15-19-11-7-8-14-22(19)24-29-16-20(30-24)17-31(26,27)21-12-5-2-6-13-21/h1-6,9-10,12-13,19-20,22,24H,7-8,11,14-17H2
InChIKeyIUBDTMHOSCOCOZ-UHFFFAOYSA-N
MW444.55 g/mol
LogP3.87
Rot. Bonds7

About [2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate

[2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate (PubChem CID 15373664) has the molecular formula C24H28O6S and a molecular weight of 444.55 g/mol. Its IUPAC name is [2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate.

Molecular Properties

Compound Name[2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate
PubChem CID15373664
Molecular FormulaC24H28O6S
Molecular Weight444.55 g/mol
Exact Mass444.16
IUPAC Name[2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate
SMILESO=C(OCC1CCCCC1C1OCC(CS(=O)(=O)c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C24H28O6S/c25-23(18-9-3-1-4-10-18)28-15-19-11-7-8-14-22(19)24-29-16-20(30-24)17-31(26,27)21-12-5-2-6-13-21/h1-6,9-10,12-13,19-20,22,24H,7-8,11,14-17H2
InChIKeyIUBDTMHOSCOCOZ-UHFFFAOYSA-N
XLogP3.87
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.55
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate with MolForge

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Related Compounds

Sulfonium, (2-(benzoyloxy)ethyl)methyl((tetrahydro-2-furanyl)methyl)-, salt with 4-methylbenzenesulfonic acid (1:1)
CID 3062272
1,1-Dioxidotetrahydrothiene-3,4-diyl dibenzoate
CID 2831185
[(2R,3R,4R,5R)-3,5-dibenzoyloxy-4-(trifluoromethylsulfonyl)oxolan-2-yl]methyl benzoate
CID 90938015
(E)-1-(4-fluorophenyl)-7-(phenylsulfonyl)hept-5-en-3-yl benzoate
CID 163359661
(E)-7-(phenylsulfonyl)-1-(2-(trifluoromethyl)phenyl)hept-5-en-3-yl benzoate
CID 163359665
(E)-1-((4,4-difluorocyclohexane-1-carbonyl)oxy)-8-(phenylsulfonyl)oct-6-en-4-yl benzoate
CID 163359673
(E)-1-cyclohexyl-5-((4-(trifluoromethyl)phenyl)sulfonyl)pent-3-en-1-yl benzoate
CID 163359696
(E)-1-cyclohexyl-5-((3,4,5-trifluorophenyl)sulfonyl)pent-3-en-1-yl benzoate
CID 163359701
[(2S,3S)-2-benzoyloxy-3-fluoro-3-(4-methylsulfonylphenyl)propyl] benzoate
CID 168335359
[4-(Benzenesulfonyl)-1-phenyldecan-3-yl] benzoate
CID 101692197
3-(benzenesulfonyl)-3H-2-benzofuran-1-one
CID 4262289
[(2R,4R,5R)-5-benzoyloxy-2-ethynyl-4-(4-methylphenyl)sulfanyloxolan-2-yl]methyl benzoate
CID 72204428

Frequently Asked Questions

What is the IUPAC name of [2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate?
The IUPAC name of [2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate (CID 15373664) is [2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate.
What is the SMILES notation for [2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate?
The canonical SMILES for [2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate is O=C(OCC1CCCCC1C1OCC(CS(=O)(=O)c2ccccc2)O1)c1ccccc1.
What is the InChIKey of [2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate?
The InChIKey is IUBDTMHOSCOCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O6S/c25-23(18-9-3-1-4-10-18)28-15-19-11-7-8-14-22(19)24-29-16-20(30-24)17-31(26,27)21-12-5-2-6-13-21/h1-6,9-10,12-13,19-20,22,24H,7-8,11,14-17H2.
What are the key properties of [2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate?
[2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate has a molecular weight of 444.55 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(benzenesulfonylmethyl)-1,3-dioxolan-2-yl]cyclohexyl]methyl benzoate is sourced from PubChem (CID 15373664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).