7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide

C16H16O2P+ — CID 54213365

IUPAC7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
SMILESCCCCc1cccc2c3ccccc3o[p+](=O)c12
InChIInChI=1S/C16H16O2P/c1-2-3-7-12-8-6-10-14-13-9-4-5-11-15(13)18-19(17)16(12)14/h4-6,8-11H,2-3,7H2,1H3/q+1
InChIKeyQRBHABFJMJDGOB-UHFFFAOYSA-N
MW271.28 g/mol
LogP5.67
Rot. Bonds3

About 7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide

7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide (PubChem CID 54213365) has the molecular formula C16H16O2P+ and a molecular weight of 271.28 g/mol. Its IUPAC name is 7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide.

Molecular Properties

Compound Name7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
PubChem CID54213365
Molecular FormulaC16H16O2P+
Molecular Weight271.28 g/mol
Exact Mass271.09
IUPAC Name7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
SMILESCCCCc1cccc2c3ccccc3o[p+](=O)c12
InChIInChI=1S/C16H16O2P/c1-2-3-7-12-8-6-10-14-13-9-4-5-11-15(13)18-19(17)16(12)14/h4-6,8-11H,2-3,7H2,1H3/q+1
InChIKeyQRBHABFJMJDGOB-UHFFFAOYSA-N
XLogP5.67
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.28
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-butylbenzo[c][1,2]benzoxaphosphinin-6-ium 6-oxide
CID 57224539
2,6-ditert-butyl-4-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-ium-7-yl)methyl]phenol
CID 154431663
1-butylnaphthalene;ethane
CID 142087052
azane;1-butylnaphthalene;methane
CID 174691035
CID 159940559
CID 159940559
1-butyl-2-chloro-3-ethylbenzene
CID 139904751
3-propylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide
CID 172802278
CID 173139810
CID 173139810
9-butylbenzo[c]chromen-6-one
CID 102375140
1-tetradecylnaphthalene
CID 14402128
CID 173400823
CID 173400823
3-(2-butylphenyl)propanal;propanal
CID 175603438

Frequently Asked Questions

What is the IUPAC name of 7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The IUPAC name of 7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide (CID 54213365) is 7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide.
What is the SMILES notation for 7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The canonical SMILES for 7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide is CCCCc1cccc2c3ccccc3o[p+](=O)c12.
What is the InChIKey of 7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
The InChIKey is QRBHABFJMJDGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2P/c1-2-3-7-12-8-6-10-14-13-9-4-5-11-15(13)18-19(17)16(12)14/h4-6,8-11H,2-3,7H2,1H3/q+1.
What are the key properties of 7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide?
7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide has a molecular weight of 271.28 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butylbenzo[c][2,1]benzoxaphosphinin-6-ium 6-oxide is sourced from PubChem (CID 54213365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).