methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate

C17H15ClO6S — CID 74651321

IUPACmethyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C17H15ClO6S/c1-22-16-11-12(4-10-17(19)23-2)3-9-15(16)24-25(20,21)14-7-5-13(18)6-8-14/h3-11H,1-2H3
InChIKeyNSHNBIMVOFLUCV-UHFFFAOYSA-N
MW382.82 g/mol
LogP3.30
Rot. Bonds6

About methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate

methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 74651321) has the molecular formula C17H15ClO6S and a molecular weight of 382.82 g/mol. Its IUPAC name is methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
PubChem CID74651321
Molecular FormulaC17H15ClO6S
Molecular Weight382.82 g/mol
Exact Mass382.03
IUPAC Namemethyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
SMILESCOC(=O)C=Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C17H15ClO6S/c1-22-16-11-12(4-10-17(19)23-2)3-9-15(16)24-25(20,21)14-7-5-13(18)6-8-14/h3-11H,1-2H3
InChIKeyNSHNBIMVOFLUCV-UHFFFAOYSA-N
XLogP3.30
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
CID 36585622
propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 175375585
methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate
CID 36585906
methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate
CID 36586228
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 135563990
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 135563995
[4-[(E)-3-(2,5-dimethoxyanilino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 26414606
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate
CID 46644115
[2-methoxy-4-[(E)-2-phenylethenyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 19171057
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 2-[(2,4-dichlorobenzoyl)amino]-3-methylbutanoate
CID 43046863

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate (CID 74651321) is methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate is COC(=O)C=Cc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The InChIKey is NSHNBIMVOFLUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO6S/c1-22-16-11-12(4-10-17(19)23-2)3-9-15(16)24-25(20,21)14-7-5-13(18)6-8-14/h3-11H,1-2H3.
What are the key properties of methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 382.82 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 74651321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).