[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

C13H16BrClO6S — CID 88719732

IUPAC[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCOc1ccc([C@]2(CBr)OC[C@@H](COS(C)(=O)=O)O2)c(Cl)c1
InChIInChI=1S/C13H16BrClO6S/c1-18-9-3-4-11(12(15)5-9)13(8-14)19-6-10(21-13)7-20-22(2,16)17/h3-5,10H,6-8H2,1-2H3/t10-,13+/m0/s1
InChIKeyKYHSPIFUURIMOD-GXFFZTMASA-N
MW415.69 g/mol
LogP2.29
Rot. Bonds6

About [(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate

[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 88719732) has the molecular formula C13H16BrClO6S and a molecular weight of 415.69 g/mol. Its IUPAC name is [(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID88719732
Molecular FormulaC13H16BrClO6S
Molecular Weight415.69 g/mol
Exact Mass413.95
IUPAC Name[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCOc1ccc([C@]2(CBr)OC[C@@H](COS(C)(=O)=O)O2)c(Cl)c1
InChIInChI=1S/C13H16BrClO6S/c1-18-9-3-4-11(12(15)5-9)13(8-14)19-6-10(21-13)7-20-22(2,16)17/h3-5,10H,6-8H2,1-2H3/t10-,13+/m0/s1
InChIKeyKYHSPIFUURIMOD-GXFFZTMASA-N
XLogP2.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.69
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 14053435
[(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 143933608
[(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
[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate
CID 142667392
1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 14990305
1-[[(2S,4R)-2-(2-chloro-4-methoxyphenyl)-4-[(4-phenylphenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 54079230
[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate
CID 58526666
(E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane
CID 143933594
(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid
CID 11279723
1-[4-[[(2R,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]-4-methylsulfonylpiperazine
CID 12854766
2-(bromomethyl)-2-[4-(3-chlorophenoxy)phenyl]-4-ethyl-1,3-dioxolane
CID 19737408

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 88719732) is [(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate is COc1ccc([C@]2(CBr)OC[C@@H](COS(C)(=O)=O)O2)c(Cl)c1.
What is the InChIKey of [(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is KYHSPIFUURIMOD-GXFFZTMASA-N. The full InChI is InChI=1S/C13H16BrClO6S/c1-18-9-3-4-11(12(15)5-9)13(8-14)19-6-10(21-13)7-20-22(2,16)17/h3-5,10H,6-8H2,1-2H3/t10-,13+/m0/s1.
What are the key properties of [(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 415.69 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 88719732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).