4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid

C19H19NO7S — CID 87940951

IUPAC4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
SMILESC=CCc1c([N+](=O)[O-])ccc2c1OC(CCc1ccc(S(=O)(=O)O)cc1)CO2
InChIInChI=1S/C19H19NO7S/c1-2-3-16-17(20(21)22)10-11-18-19(16)27-14(12-26-18)7-4-13-5-8-15(9-6-13)28(23,24)25/h2,5-6,8-11,14H,1,3-4,7,12H2,(H,23,24,25)
InChIKeyZJWNADRAGVKTNO-UHFFFAOYSA-N
MW405.43 g/mol
LogP3.34
Rot. Bonds7

About 4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid

4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid (PubChem CID 87940951) has the molecular formula C19H19NO7S and a molecular weight of 405.43 g/mol. Its IUPAC name is 4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
PubChem CID87940951
Molecular FormulaC19H19NO7S
Molecular Weight405.43 g/mol
Exact Mass405.09
IUPAC Name4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid
SMILESC=CCc1c([N+](=O)[O-])ccc2c1OC(CCc1ccc(S(=O)(=O)O)cc1)CO2
InChIInChI=1S/C19H19NO7S/c1-2-3-16-17(20(21)22)10-11-18-19(16)27-14(12-26-18)7-4-13-5-8-15(9-6-13)28(23,24)25/h2,5-6,8-11,14H,1,3-4,7,12H2,(H,23,24,25)
InChIKeyZJWNADRAGVKTNO-UHFFFAOYSA-N
XLogP3.34
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid?
The IUPAC name of 4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid (CID 87940951) is 4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid.
What is the SMILES notation for 4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid?
The canonical SMILES for 4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid is C=CCc1c([N+](=O)[O-])ccc2c1OC(CCc1ccc(S(=O)(=O)O)cc1)CO2.
What is the InChIKey of 4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid?
The InChIKey is ZJWNADRAGVKTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO7S/c1-2-3-16-17(20(21)22)10-11-18-19(16)27-14(12-26-18)7-4-13-5-8-15(9-6-13)28(23,24)25/h2,5-6,8-11,14H,1,3-4,7,12H2,(H,23,24,25).
What are the key properties of 4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid?
4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid has a molecular weight of 405.43 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-nitro-5-prop-2-enyl-2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]benzenesulfonic acid is sourced from PubChem (CID 87940951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).