(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride

C52H92ClIO17S2 — CID 160607623

IUPAC(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride
SMILESCCC(CO)(CO)CO.CCC1(CI)COC(C)(C)OC1.CCC1(CO)COC(C)(C)OC1.CCC1(COS(=O)(=O)c2ccc(C)cc2)COC(C)(C)OC1.COC(C)(C)CO.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C16H24O5S.C9H17IO2.C9H18O3.C7H7ClO2S.C6H14O3.C5H12O2/c1-5-16(10-19-15(3,4)20-11-16)12-21-22(17,18)14-8-6-13(2)7-9-14;2*1-4-9(5-10)6-11-8(2,3)12-7-9;1-6-2-4-7(5-3-6)11(8,9)10;1-2-6(3-7,4-8)5-9;1-5(2,4-6)7-3/h6-9H,5,10-12H2,1-4H3;4-7H2,1-3H3;10H,4-7H2,1-3H3;2-5H,1H3;7-9H,2-5H2,1H3;6H,4H2,1-3H3
InChIKeyRFBYCEPTTJGUDA-UHFFFAOYSA-N
MW1215.78 g/mol
LogP8.32
Rot. Bonds16

About (5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride

(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride (PubChem CID 160607623) has the molecular formula C52H92ClIO17S2 and a molecular weight of 1215.78 g/mol. Its IUPAC name is (5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride
PubChem CID160607623
Molecular FormulaC52H92ClIO17S2
Molecular Weight1215.78 g/mol
Exact Mass1214.45
IUPAC Name(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride
SMILESCCC(CO)(CO)CO.CCC1(CI)COC(C)(C)OC1.CCC1(CO)COC(C)(C)OC1.CCC1(COS(=O)(=O)c2ccc(C)cc2)COC(C)(C)OC1.COC(C)(C)CO.Cc1ccc(S(=O)(=O)Cl)cc1
InChIInChI=1S/C16H24O5S.C9H17IO2.C9H18O3.C7H7ClO2S.C6H14O3.C5H12O2/c1-5-16(10-19-15(3,4)20-11-16)12-21-22(17,18)14-8-6-13(2)7-9-14;2*1-4-9(5-10)6-11-8(2,3)12-7-9;1-6-2-4-7(5-3-6)11(8,9)10;1-2-6(3-7,4-8)5-9;1-5(2,4-6)7-3/h6-9H,5,10-12H2,1-4H3;4-7H2,1-3H3;10H,4-7H2,1-3H3;2-5H,1H3;7-9H,2-5H2,1H3;6H,4H2,1-3H3
InChIKeyRFBYCEPTTJGUDA-UHFFFAOYSA-N
XLogP8.32
TPSA243.27 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.78
LogP ≤ 58.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride with MolForge

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Launch Full Analysis

Related Compounds

dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 159152785
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
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[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
(1-ethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 87058706
[2-(2-hydroxypropan-2-yloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 90346498
[2,2-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxypropyl] 4-methylbenzenesulfonate
CID 101369421
[2-(benzenesulfonyloxymethyl)-2-[(4-methylphenyl)sulfonyloxymethyl]butyl] 4-methylbenzenesulfonate
CID 71676369
[4,4-dimethoxy-1-[(4-methylphenyl)sulfonyloxymethyl]cyclohexyl]methyl 4-methylbenzenesulfonate
CID 90408439
(2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate
CID 14893699
(1-ethyl-4-methylcyclohexyl)methyl 4-methylbenzenesulfonate
CID 157205291
(5-ethyl-1,3-dioxan-5-yl)methanol;4-methylbenzenesulfonic acid
CID 71413836

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride?
The IUPAC name of (5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride (CID 160607623) is (5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride.
What is the SMILES notation for (5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride?
The canonical SMILES for (5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride is CCC(CO)(CO)CO.CCC1(CI)COC(C)(C)OC1.CCC1(CO)COC(C)(C)OC1.CCC1(COS(=O)(=O)c2ccc(C)cc2)COC(C)(C)OC1.COC(C)(C)CO.Cc1ccc(S(=O)(=O)Cl)cc1.
What is the InChIKey of (5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride?
The InChIKey is RFBYCEPTTJGUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5S.C9H17IO2.C9H18O3.C7H7ClO2S.C6H14O3.C5H12O2/c1-5-16(10-19-15(3,4)20-11-16)12-21-22(17,18)14-8-6-13(2)7-9-14;2*1-4-9(5-10)6-11-8(2,3)12-7-9;1-6-2-4-7(5-3-6)11(8,9)10;1-2-6(3-7,4-8)5-9;1-5(2,4-6)7-3/h6-9H,5,10-12H2,1-4H3;4-7H2,1-3H3;10H,4-7H2,1-3H3;2-5H,1H3;7-9H,2-5H2,1H3;6H,4H2,1-3H3.
What are the key properties of (5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride?
(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride has a molecular weight of 1215.78 g/mol, XLogP of 8.32, 16 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methanol;(5-ethyl-2,2-dimethyl-1,3-dioxan-5-yl)methyl 4-methylbenzenesulfonate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;5-ethyl-5-(iodomethyl)-2,2-dimethyl-1,3-dioxane;2-methoxy-2-methylpropan-1-ol;4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 160607623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).