[(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

C13H17ClO5S — CID 143933608

IUPAC[(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC[C@@]1(c2ccc(Cl)cc2)OC[C@@H](COS(C)(=O)=O)O1
InChIInChI=1S/C13H17ClO5S/c1-3-13(10-4-6-11(14)7-5-10)17-8-12(19-13)9-18-20(2,15)16/h4-7,12H,3,8-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyGECHWDFBRBPCID-QWHCGFSZSA-N
MW320.79 g/mol
LogP2.29
Rot. Bonds5

About [(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate

[(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 143933608) has the molecular formula C13H17ClO5S and a molecular weight of 320.79 g/mol. Its IUPAC name is [(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID143933608
Molecular FormulaC13H17ClO5S
Molecular Weight320.79 g/mol
Exact Mass320.05
IUPAC Name[(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCC[C@@]1(c2ccc(Cl)cc2)OC[C@@H](COS(C)(=O)=O)O1
InChIInChI=1S/C13H17ClO5S/c1-3-13(10-4-6-11(14)7-5-10)17-8-12(19-13)9-18-20(2,15)16/h4-7,12H,3,8-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyGECHWDFBRBPCID-QWHCGFSZSA-N
XLogP2.29
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88719732
[2-(2,4-dichlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88665031
[(2R)-2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 139597492
[(2S,4S)-2-(4-cyanophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88794252
4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane
CID 82026798
2,4-diethyl-2-phenyl-1,3-dioxolane
CID 56633711
[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 18648489
1,4-dioxaspiro[4.5]decan-3-ylmethyl methanesulfonate
CID 22601517
[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 14053435
[(4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 67001670
[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 143933599
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methanol;[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 160799627

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 143933608) is [(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is CC[C@@]1(c2ccc(Cl)cc2)OC[C@@H](COS(C)(=O)=O)O1.
What is the InChIKey of [(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is GECHWDFBRBPCID-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H17ClO5S/c1-3-13(10-4-6-11(14)7-5-10)17-8-12(19-13)9-18-20(2,15)16/h4-7,12H,3,8-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of [(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 320.79 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(4-chlorophenyl)-2-ethyl-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 143933608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).