dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate

C25H35Cl3O8S2 — CID 159152785

IUPACdichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
SMILESCC1(CO)COC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCC2(C)COC2)cc1.ClCCl
InChIInChI=1S/C12H16O4S.C7H7ClO2S.C5H10O2.CH2Cl2/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12;1-6-2-4-7(5-3-6)11(8,9)10;1-5(2-6)3-7-4-5;2-1-3/h3-6H,7-9H2,1-2H3;2-5H,1H3;6H,2-4H2,1H3;1H2
InChIKeyKJNASTLETYNPOM-UHFFFAOYSA-N
MW634.04 g/mol
LogP5.10
Rot. Bonds6

About dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate

dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate (PubChem CID 159152785) has the molecular formula C25H35Cl3O8S2 and a molecular weight of 634.04 g/mol. Its IUPAC name is dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Namedichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
PubChem CID159152785
Molecular FormulaC25H35Cl3O8S2
Molecular Weight634.04 g/mol
Exact Mass632.08
IUPAC Namedichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
SMILESCC1(CO)COC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCC2(C)COC2)cc1.ClCCl
InChIInChI=1S/C12H16O4S.C7H7ClO2S.C5H10O2.CH2Cl2/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12;1-6-2-4-7(5-3-6)11(8,9)10;1-5(2-6)3-7-4-5;2-1-3/h3-6H,7-9H2,1-2H3;2-5H,1H3;6H,2-4H2,1H3;1H2
InChIKeyKJNASTLETYNPOM-UHFFFAOYSA-N
XLogP5.10
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.04
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate
CID 5461213
dichloromethane;2-(2-hydroxyethoxy)ethanol;4-methylbenzenesulfonyl chloride;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 158737898
(2-methyloxiran-2-yl)methyl 4-methylbenzenesulfonate
CID 14237194
[(2R)-2-methyloxiran-2-yl]methyl 4-methylbenzenesulfonate
CID 10900803
[1-(hydroxymethyl)cyclopent-3-en-1-yl]methyl 4-methylbenzenesulfonate
CID 118161597
3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 130297123
(4-methylthian-4-yl)methyl 4-methylbenzenesulfonate
CID 118619462
(4-fluorooxan-4-yl)methanol;(4-fluorooxan-4-yl)methyl 4-methylbenzenesulfonate
CID 157477920
[2,2,6-tris[(4-methylphenyl)sulfonyloxymethyl]spiro[3.3]heptan-6-yl]methyl 4-methylbenzenesulfonate
CID 15738861
fluoromethane;4-methylbenzenesulfonyl chloride
CID 91127409
(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
(4-but-3-enyloxan-4-yl)methanol;(4-but-3-enyloxan-4-yl)methyl 4-methylbenzenesulfonate
CID 159485070

Frequently Asked Questions

What is the IUPAC name of dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate?
The IUPAC name of dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate (CID 159152785) is dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate is CC1(CO)COC1.Cc1ccc(S(=O)(=O)Cl)cc1.Cc1ccc(S(=O)(=O)OCC2(C)COC2)cc1.ClCCl.
What is the InChIKey of dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate?
The InChIKey is KJNASTLETYNPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4S.C7H7ClO2S.C5H10O2.CH2Cl2/c1-10-3-5-11(6-4-10)17(13,14)16-9-12(2)7-15-8-12;1-6-2-4-7(5-3-6)11(8,9)10;1-5(2-6)3-7-4-5;2-1-3/h3-6H,7-9H2,1-2H3;2-5H,1H3;6H,2-4H2,1H3;1H2.
What are the key properties of dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate?
dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate has a molecular weight of 634.04 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dichloromethane;4-methylbenzenesulfonyl chloride;(3-methyloxetan-3-yl)methanol;(3-methyloxetan-3-yl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 159152785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).