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

C19H19ClO6S — CID 175375585

IUPACpropan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC(C)C)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClO6S/c1-13(2)25-19(21)11-5-14-4-10-17(18(12-14)24-3)26-27(22,23)16-8-6-15(20)7-9-16/h4-13H,1-3H3
InChIKeyCPFGVRRXBJGTCU-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.08
Rot. Bonds7

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

propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 175375585) has the molecular formula C19H19ClO6S and a molecular weight of 410.88 g/mol. Its IUPAC name is propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
PubChem CID175375585
Molecular FormulaC19H19ClO6S
Molecular Weight410.88 g/mol
Exact Mass410.06
IUPAC Namepropan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(C=CC(=O)OC(C)C)ccc1OS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19ClO6S/c1-13(2)25-19(21)11-5-14-4-10-17(18(12-14)24-3)26-27(22,23)16-8-6-15(20)7-9-16/h4-13H,1-3H3
InChIKeyCPFGVRRXBJGTCU-UHFFFAOYSA-N
XLogP4.08
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.08
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 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 74651321
methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
CID 36585622
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 135563990
propan-2-yl 3-(4-chlorophenyl)prop-2-enoate
CID 2755677
methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate
CID 36585906
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
(4-chlorophenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19180914
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 135563995
[(2R)-1-amino-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7668569
methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate
CID 36586228
[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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate (CID 175375585) is propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate is COc1cc(C=CC(=O)OC(C)C)ccc1OS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The InChIKey is CPFGVRRXBJGTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO6S/c1-13(2)25-19(21)11-5-14-4-10-17(18(12-14)24-3)26-27(22,23)16-8-6-15(20)7-9-16/h4-13H,1-3H3.
What are the key properties of propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 410.88 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 175375585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).