[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate

C18H18O6S — CID 135563990

IUPAC[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(/C=C/C(C)=O)cc2OC)cc1
InChIInChI=1S/C18H18O6S/c1-13(19)4-5-14-6-11-17(18(12-14)23-3)24-25(20,21)16-9-7-15(22-2)8-10-16/h4-12H,1-3H3/b5-4+
InChIKeyCHWGMJSQHGVRLD-SNAWJCMRSA-N
MW362.40 g/mol
LogP3.07
Rot. Bonds7

About [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate

[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 135563990) has the molecular formula C18H18O6S and a molecular weight of 362.40 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
PubChem CID135563990
Molecular FormulaC18H18O6S
Molecular Weight362.40 g/mol
Exact Mass362.08
IUPAC Name[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
SMILESCOc1ccc(S(=O)(=O)Oc2ccc(/C=C/C(C)=O)cc2OC)cc1
InChIInChI=1S/C18H18O6S/c1-13(19)4-5-14-6-11-17(18(12-14)23-3)24-25(20,21)16-9-7-15(22-2)8-10-16/h4-12H,1-3H3/b5-4+
InChIKeyCHWGMJSQHGVRLD-SNAWJCMRSA-N
XLogP3.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 53.07
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
[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
methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 74651321
methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate
CID 36585906
propan-2-yl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 175375585
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate
CID 46644115
methyl 3-[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenoxy]sulfonylbenzoate
CID 36586228
4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid
CID 14862526
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate
CID 32940454
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate (CID 135563990) is [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate is COc1ccc(S(=O)(=O)Oc2ccc(/C=C/C(C)=O)cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate?
The InChIKey is CHWGMJSQHGVRLD-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H18O6S/c1-13(19)4-5-14-6-11-17(18(12-14)23-3)24-25(20,21)16-9-7-15(22-2)8-10-16/h4-12H,1-3H3/b5-4+.
What are the key properties of [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate?
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 362.40 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 135563990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).