[(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate

C17H24O7S3 — CID 10884626

IUPAC[(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCS/C(=C\[C@H]1OC(C)(C)O[C@H]1COS(C)(=O)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O7S3/c1-12-6-8-13(9-7-12)27(20,21)16(25-4)10-14-15(11-22-26(5,18)19)24-17(2,3)23-14/h6-10,14-15H,11H2,1-5H3/b16-10+/t14-,15+/m1/s1
InChIKeyKHGPDENDYUIABO-FJOYCWEKSA-N
MW436.57 g/mol
LogP2.47
Rot. Bonds7

About [(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate

[(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate (PubChem CID 10884626) has the molecular formula C17H24O7S3 and a molecular weight of 436.57 g/mol. Its IUPAC name is [(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
PubChem CID10884626
Molecular FormulaC17H24O7S3
Molecular Weight436.57 g/mol
Exact Mass436.07
IUPAC Name[(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate
SMILESCS/C(=C\[C@H]1OC(C)(C)O[C@H]1COS(C)(=O)=O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H24O7S3/c1-12-6-8-13(9-7-12)27(20,21)16(25-4)10-14-15(11-22-26(5,18)19)24-17(2,3)23-14/h6-10,14-15H,11H2,1-5H3/b16-10+/t14-,15+/m1/s1
InChIKeyKHGPDENDYUIABO-FJOYCWEKSA-N
XLogP2.47
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-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

2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-toluenesulfonate
CID 235097
(S)-(+)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 2723760
(R)-(-)-2,2-Dimethyl-1,3-dioxolan-4-ylmethyl p-Toluenesulfonate
CID 6993835
1,3-Dioxolane-5-methanol, 2,2,4-trimethyl-, p-toluenesulfonate (ester), DL-erythro-
CID 98087
2,2,4,7a-Tetramethyl-6-(phenylsulfonyl)-3a,4,5,7a-tetrahydrobenzo[d][1,3]dioxole
CID 85341584
2-(2,2-Dimethyl-1,3-dioxolan-4-yl)ethyl 4-methylbenzenesulfonate
CID 12486297
2-[2-(4-Methylbenzene-1-sulfonyl)ethyl]-1,3-dioxolane
CID 12538998
[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propyl] 4-methylbenzenesulfonate
CID 13255003
[(4S,5R)-5-(fluoromethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 59552633
2-methoxy-3,5-dimethyl-6-[(2R,4Z)-4-[(E)-2-methyl-3-(4-methylsulfonylphenyl)prop-2-enylidene]tetrahydrofuran-2-yl]pyran-4-one
CID 122606040
[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 13195562
2-(1-Tosylvinyl)tetrahydrofuran
CID 10514974

Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
The IUPAC name of [(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate (CID 10884626) is [(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate.
What is the SMILES notation for [(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
The canonical SMILES for [(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate is CS/C(=C\[C@H]1OC(C)(C)O[C@H]1COS(C)(=O)=O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
The InChIKey is KHGPDENDYUIABO-FJOYCWEKSA-N. The full InChI is InChI=1S/C17H24O7S3/c1-12-6-8-13(9-7-12)27(20,21)16(25-4)10-14-15(11-22-26(5,18)19)24-17(2,3)23-14/h6-10,14-15H,11H2,1-5H3/b16-10+/t14-,15+/m1/s1.
What are the key properties of [(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate?
[(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate has a molecular weight of 436.57 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-2,2-dimethyl-5-[(E)-2-(4-methylphenyl)sulfonyl-2-methylsulfanylethenyl]-1,3-dioxolan-4-yl]methyl methanesulfonate is sourced from PubChem (CID 10884626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).