4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid

C17H15NO8S — CID 14862526

IUPAC4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid
SMILESCOc1cc(/C=C(\C)[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO8S/c1-11(18(21)22)9-12-3-8-15(16(10-12)25-2)26-27(23,24)14-6-4-13(5-7-14)17(19)20/h3-10H,1-2H3,(H,19,20)/b11-9+
InChIKeyDTTGVLOBAUUKMP-PKNBQFBNSA-N
MW393.37 g/mol
LogP2.80
Rot. Bonds7

About 4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid

4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid (PubChem CID 14862526) has the molecular formula C17H15NO8S and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid
PubChem CID14862526
Molecular FormulaC17H15NO8S
Molecular Weight393.37 g/mol
Exact Mass393.05
IUPAC Name4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid
SMILESCOc1cc(/C=C(\C)[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H15NO8S/c1-11(18(21)22)9-12-3-8-15(16(10-12)25-2)26-27(23,24)14-6-4-13(5-7-14)17(19)20/h3-10H,1-2H3,(H,19,20)/b11-9+
InChIKeyDTTGVLOBAUUKMP-PKNBQFBNSA-N
XLogP2.80
TPSA133.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-nitrobenzenesulfonate
CID 135563995
[2-methoxy-4-[(E)-prop-1-enyl]phenyl] 4-carbamoylbenzenesulfonate
CID 46644115
2-methoxy-4-[(Z)-2-nitroprop-1-enyl]-1-propan-2-yloxybenzene
CID 55016683
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] benzenesulfonate
CID 135563931
2-ethoxy-1-methoxy-4-[(Z)-2-nitroprop-1-enyl]benzene
CID 5375208
[2-methoxy-4-[(E)-3-oxobut-1-enyl]phenyl] 4-methoxybenzenesulfonate
CID 135563990
[4-(2,2-dicyanoethenyl)-2-methoxyphenyl] benzenesulfonate
CID 50871486
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
methyl (E)-3-[3-methoxy-4-[4-(trifluoromethyl)phenyl]sulfonyloxyphenyl]prop-2-enoate
CID 36585906
(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one
CID 101395050

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid?
The IUPAC name of 4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid (CID 14862526) is 4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid.
What is the SMILES notation for 4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid?
The canonical SMILES for 4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid is COc1cc(/C=C(\C)[N+](=O)[O-])ccc1OS(=O)(=O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid?
The InChIKey is DTTGVLOBAUUKMP-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H15NO8S/c1-11(18(21)22)9-12-3-8-15(16(10-12)25-2)26-27(23,24)14-6-4-13(5-7-14)17(19)20/h3-10H,1-2H3,(H,19,20)/b11-9+.
What are the key properties of 4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid?
4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid has a molecular weight of 393.37 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxy-4-[(E)-2-nitroprop-1-enyl]phenoxy]sulfonylbenzoic acid is sourced from PubChem (CID 14862526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).