2-(1,3-benzodioxol-5-yl)chromenylium perchlorate

C16H11ClO7 — CID 135052938

IUPAC2-(1,3-benzodioxol-5-yl)chromenylium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2[o+]c(-c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C16H11O3.ClHO4/c1-2-4-13-11(3-1)5-7-14(19-13)12-6-8-15-16(9-12)18-10-17-15;2-1(3,4)5/h1-9H,10H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyXUESENPZPRJPIR-UHFFFAOYSA-M
MW350.71 g/mol
LogP-0.65
Rot. Bonds1

About 2-(1,3-benzodioxol-5-yl)chromenylium perchlorate

2-(1,3-benzodioxol-5-yl)chromenylium perchlorate (PubChem CID 135052938) has the molecular formula C16H11ClO7 and a molecular weight of 350.71 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)chromenylium perchlorate.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)chromenylium perchlorate
PubChem CID135052938
Molecular FormulaC16H11ClO7
Molecular Weight350.71 g/mol
Exact Mass350.02
IUPAC Name2-(1,3-benzodioxol-5-yl)chromenylium perchlorate
SMILES[O-][Cl+3]([O-])([O-])[O-].c1ccc2[o+]c(-c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C16H11O3.ClHO4/c1-2-4-13-11(3-1)5-7-14(19-13)12-6-8-15-16(9-12)18-10-17-15;2-1(3,4)5/h1-9H,10H2;(H,2,3,4,5)/q+1;/p-1
InChIKeyXUESENPZPRJPIR-UHFFFAOYSA-M
XLogP-0.65
TPSA122.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.71
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenylchromenylium
CID 159562545
9-(2,6-diphenylpyrylium-4-yl)-2,3,5,6-tetrahydro-1,4,7-benzotrioxonine perchlorate
CID 11135007
3-(1,3-benzodioxol-5-yl)-1-chloroisoquinoline
CID 22503396
2-[4-[2-(1,3-benzodioxol-5-yl)phenyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 46179560
2-(1,3-benzodioxol-5-yl)benzoate
CID 7022485
2-(1,3-benzodioxol-5-yl)benzenediazonium
CID 134879950
[3-(1,3-benzodioxol-5-yl)phenyl]methanol
CID 118042431
3-(1,3-benzodioxol-5-yl)-5-phenyl-4,5-dihydro-1H-pyrazole
CID 53298015
2,3-bis(1,3-benzodioxol-5-yl)phenanthro[9,10-b]pyrazine
CID 59695647
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
7-naphthalen-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
CID 22299009
2-(4-hydroxyphenyl)chromenylium-7-ol perchlorate
CID 14596354

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)chromenylium perchlorate?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)chromenylium perchlorate (CID 135052938) is 2-(1,3-benzodioxol-5-yl)chromenylium perchlorate.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)chromenylium perchlorate?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)chromenylium perchlorate is [O-][Cl+3]([O-])([O-])[O-].c1ccc2[o+]c(-c3ccc4c(c3)OCO4)ccc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)chromenylium perchlorate?
The InChIKey is XUESENPZPRJPIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H11O3.ClHO4/c1-2-4-13-11(3-1)5-7-14(19-13)12-6-8-15-16(9-12)18-10-17-15;2-1(3,4)5/h1-9H,10H2;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)chromenylium perchlorate?
2-(1,3-benzodioxol-5-yl)chromenylium perchlorate has a molecular weight of 350.71 g/mol, XLogP of -0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)chromenylium perchlorate is sourced from PubChem (CID 135052938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).