2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene

C16H17O3P — CID 174573028

IUPAC2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene
SMILESCc1cc(C)cc(C)c1.O=Cc1ccccc1OP=O
InChIInChI=1S/C9H12.C7H5O3P/c1-7-4-8(2)6-9(3)5-7;8-5-6-3-1-2-4-7(6)10-11-9/h4-6H,1-3H3;1-5H
InChIKeyCQROKYVZQTXBSC-UHFFFAOYSA-N
MW288.28 g/mol
LogP4.70
Rot. Bonds3

About 2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene

2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene (PubChem CID 174573028) has the molecular formula C16H17O3P and a molecular weight of 288.28 g/mol. Its IUPAC name is 2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene.

Molecular Properties

Compound Name2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene
PubChem CID174573028
Molecular FormulaC16H17O3P
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene
SMILESCc1cc(C)cc(C)c1.O=Cc1ccccc1OP=O
InChIInChI=1S/C9H12.C7H5O3P/c1-7-4-8(2)6-9(3)5-7;8-5-6-3-1-2-4-7(6)10-11-9/h4-6H,1-3H3;1-5H
InChIKeyCQROKYVZQTXBSC-UHFFFAOYSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene?
The IUPAC name of 2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene (CID 174573028) is 2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene.
What is the SMILES notation for 2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene?
The canonical SMILES for 2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene is Cc1cc(C)cc(C)c1.O=Cc1ccccc1OP=O.
What is the InChIKey of 2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene?
The InChIKey is CQROKYVZQTXBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C7H5O3P/c1-7-4-8(2)6-9(3)5-7;8-5-6-3-1-2-4-7(6)10-11-9/h4-6H,1-3H3;1-5H.
What are the key properties of 2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene?
2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene has a molecular weight of 288.28 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphorosooxybenzaldehyde;1,3,5-trimethylbenzene is sourced from PubChem (CID 174573028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).