(2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide

C7H6ClO3P — CID 124526976

IUPAC(2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
SMILESO=[P@]1(Cl)OCc2ccccc2O1
InChIInChI=1S/C7H6ClO3P/c8-12(9)10-5-6-3-1-2-4-7(6)11-12/h1-4H,5H2/t12-/m1/s1
InChIKeyVDBAMVKTDUCLPZ-GFCCVEGCSA-N
MW204.55 g/mol
LogP2.94
Rot. Bonds

About (2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide

(2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide (PubChem CID 124526976) has the molecular formula C7H6ClO3P and a molecular weight of 204.55 g/mol. Its IUPAC name is (2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide.

Molecular Properties

Compound Name(2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
PubChem CID124526976
Molecular FormulaC7H6ClO3P
Molecular Weight204.55 g/mol
Exact Mass203.97
IUPAC Name(2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide
SMILESO=[P@]1(Cl)OCc2ccccc2O1
InChIInChI=1S/C7H6ClO3P/c8-12(9)10-5-6-3-1-2-4-7(6)11-12/h1-4H,5H2/t12-/m1/s1
InChIKeyVDBAMVKTDUCLPZ-GFCCVEGCSA-N
XLogP2.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.55
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
The IUPAC name of (2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide (CID 124526976) is (2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide.
What is the SMILES notation for (2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
The canonical SMILES for (2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide is O=[P@]1(Cl)OCc2ccccc2O1.
What is the InChIKey of (2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
The InChIKey is VDBAMVKTDUCLPZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C7H6ClO3P/c8-12(9)10-5-6-3-1-2-4-7(6)11-12/h1-4H,5H2/t12-/m1/s1.
What are the key properties of (2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide?
(2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide has a molecular weight of 204.55 g/mol, XLogP of 2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-4H-1,3,2λ5-benzodioxaphosphinine 2-oxide is sourced from PubChem (CID 124526976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).