[6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate

C23H21ClO7S — CID 86608700

IUPAC[6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1cccc(-c2cc(Cl)cc3c2OC(COS(=O)(=O)c2ccc(C)cc2)O3)c1OC
InChIInChI=1S/C23H21ClO7S/c1-14-7-9-16(10-8-14)32(25,26)29-13-21-30-20-12-15(24)11-18(23(20)31-21)17-5-4-6-19(27-2)22(17)28-3/h4-12,21H,13H2,1-3H3
InChIKeyQJSRTCYVBLLXTF-UHFFFAOYSA-N
MW476.93 g/mol
LogP4.84
Rot. Bonds7

About [6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate

[6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate (PubChem CID 86608700) has the molecular formula C23H21ClO7S and a molecular weight of 476.93 g/mol. Its IUPAC name is [6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate
PubChem CID86608700
Molecular FormulaC23H21ClO7S
Molecular Weight476.93 g/mol
Exact Mass476.07
IUPAC Name[6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate
SMILESCOc1cccc(-c2cc(Cl)cc3c2OC(COS(=O)(=O)c2ccc(C)cc2)O3)c1OC
InChIInChI=1S/C23H21ClO7S/c1-14-7-9-16(10-8-14)32(25,26)29-13-21-30-20-12-15(24)11-18(23(20)31-21)17-5-4-6-19(27-2)22(17)28-3/h4-12,21H,13H2,1-3H3
InChIKeyQJSRTCYVBLLXTF-UHFFFAOYSA-N
XLogP4.84
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.93
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate 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

[4-(2-chlorophenyl)-6-fluoro-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate
CID 86608724
[6-chloro-4-(2,4-dichlorophenyl)-1,3-benzodioxol-2-yl]methyl benzenesulfonate
CID 141160402
[(3S)-7-chloro-5-(2,3-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 12002092
[(3R)-5-(2,6-dichlorophenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl 4-methylbenzenesulfonate
CID 87756379
[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599331
[7-(2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599090
[7-(2,3-dichlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599334
5-chloro-7-(2,3-dimethoxyphenyl)-2-methyl-2,3-dihydro-1-benzofuran
CID 69181308
[7-(2,5-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599152
[7-(2,4-dimethoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599142
(5-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl 4-methylbenzenesulfonate
CID 19079037
[7-(2-chlorophenyl)-6-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl 4-methylbenzenesulfonate
CID 86599286

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate?
The IUPAC name of [6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate (CID 86608700) is [6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate.
What is the SMILES notation for [6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate?
The canonical SMILES for [6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate is COc1cccc(-c2cc(Cl)cc3c2OC(COS(=O)(=O)c2ccc(C)cc2)O3)c1OC.
What is the InChIKey of [6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate?
The InChIKey is QJSRTCYVBLLXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClO7S/c1-14-7-9-16(10-8-14)32(25,26)29-13-21-30-20-12-15(24)11-18(23(20)31-21)17-5-4-6-19(27-2)22(17)28-3/h4-12,21H,13H2,1-3H3.
What are the key properties of [6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate?
[6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate has a molecular weight of 476.93 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(2,3-dimethoxyphenyl)-1,3-benzodioxol-2-yl]methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 86608700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).