[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

C18H17BrCl2O5S — CID 14053435

IUPAC[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(CBr)(c3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C18H17BrCl2O5S/c1-12-2-5-15(6-3-12)27(22,23)25-10-14-9-24-18(11-19,26-14)16-7-4-13(20)8-17(16)21/h2-8,14H,9-11H2,1H3
InChIKeySDMYYFXUSGUINW-UHFFFAOYSA-N
MW496.21 g/mol
LogP4.67
Rot. Bonds6

About [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate

[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (PubChem CID 14053435) has the molecular formula C18H17BrCl2O5S and a molecular weight of 496.21 g/mol. Its IUPAC name is [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
PubChem CID14053435
Molecular FormulaC18H17BrCl2O5S
Molecular Weight496.21 g/mol
Exact Mass493.94
IUPAC Name[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC2COC(CBr)(c3ccc(Cl)cc3Cl)O2)cc1
InChIInChI=1S/C18H17BrCl2O5S/c1-12-2-5-15(6-3-12)27(22,23)25-10-14-9-24-18(11-19,26-14)16-7-4-13(20)8-17(16)21/h2-8,14H,9-11H2,1H3
InChIKeySDMYYFXUSGUINW-UHFFFAOYSA-N
XLogP4.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.21
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[(2R,4R)-2-(2,4-dichlorophenyl)-2-(1H-1,2,4-triazol-1-ium-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate
CID 11215960
[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate;4-methylbenzenesulfonate
CID 22129649
[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88719732
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 2723760
1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 14990305
(E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane
CID 143933594
[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 139597492
[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88665031
(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid
CID 11279723
1-[[4-[(2-bromo-4-methylphenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70589136
[7-(4-chlorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599322
[(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 143933608

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate (CID 14053435) is [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC2COC(CBr)(c3ccc(Cl)cc3Cl)O2)cc1.
What is the InChIKey of [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is SDMYYFXUSGUINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrCl2O5S/c1-12-2-5-15(6-3-12)27(22,23)25-10-14-9-24-18(11-19,26-14)16-7-4-13(20)8-17(16)21/h2-8,14H,9-11H2,1H3.
What are the key properties of [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate?
[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 496.21 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 14053435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).