[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate

C17H17NO5S — CID 46644115

IUPAC[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate
SMILESC/C=C/c1ccc(OS(=O)(=O)c2ccc(C(N)=O)cc2)c(OC)c1
InChIInChI=1S/C17H17NO5S/c1-3-4-12-5-10-15(16(11-12)22-2)23-24(20,21)14-8-6-13(7-9-14)17(18)19/h3-11H,1-2H3,(H2,18,19)/b4-3+
InChIKeyXINGXTXMYKYRFV-ONEGZZNKSA-N
MW347.39 g/mol
LogP2.59
Rot. Bonds6

About [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate

[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate (PubChem CID 46644115) has the molecular formula C17H17NO5S and a molecular weight of 347.39 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate
PubChem CID46644115
Molecular FormulaC17H17NO5S
Molecular Weight347.39 g/mol
Exact Mass347.08
IUPAC Name[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate
SMILESC/C=C/c1ccc(OS(=O)(=O)c2ccc(C(N)=O)cc2)c(OC)c1
InChIInChI=1S/C17H17NO5S/c1-3-4-12-5-10-15(16(11-12)22-2)23-24(20,21)14-8-6-13(7-9-14)17(18)19/h3-11H,1-2H3,(H2,18,19)/b4-3+
InChIKeyXINGXTXMYKYRFV-ONEGZZNKSA-N
XLogP2.59
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-(diethylsulfamoyl)benzenesulfonate
CID 32940454
[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
methyl (E)-3-[3-methoxy-4-(4-methoxyphenyl)sulfonyloxyphenyl]prop-2-enoate
CID 36585622
methyl 3-[4-(4-chlorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 74651321
4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid
CID 14862526
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 135563995
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-(trifluoromethyl)benzenesulfonate
CID 55352408
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
1,2-dimethoxy-4-[(E)-prop-1-enyl]benzene;1-(4-methylphenyl)propan-1-one
CID 174893662
[5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
CID 6872797

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate?
The IUPAC name of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate (CID 46644115) is [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate.
What is the SMILES notation for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate?
The canonical SMILES for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate is C/C=C/c1ccc(OS(=O)(=O)c2ccc(C(N)=O)cc2)c(OC)c1.
What is the InChIKey of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate?
The InChIKey is XINGXTXMYKYRFV-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H17NO5S/c1-3-4-12-5-10-15(16(11-12)22-2)23-24(20,21)14-8-6-13(7-9-14)17(18)19/h3-11H,1-2H3,(H2,18,19)/b4-3+.
What are the key properties of [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate?
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate has a molecular weight of 347.39 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate is sourced from PubChem (CID 46644115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).