3-(2,6-dichlorophenyl)propyl dihydrogen phosphate

C9H11Cl2O4P — CID 20562192

IUPAC3-(2,6-dichlorophenyl)propyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCc1c(Cl)cccc1Cl
InChIInChI=1S/C9H11Cl2O4P/c10-8-4-1-5-9(11)7(8)3-2-6-15-16(12,13)14/h1,4-5H,2-3,6H2,(H2,12,13,14)
InChIKeyPOTSJWGFPSRAHJ-UHFFFAOYSA-N
MW285.06 g/mol
LogP3.04
Rot. Bonds5

About 3-(2,6-dichlorophenyl)propyl dihydrogen phosphate

3-(2,6-dichlorophenyl)propyl dihydrogen phosphate (PubChem CID 20562192) has the molecular formula C9H11Cl2O4P and a molecular weight of 285.06 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)propyl dihydrogen phosphate
PubChem CID20562192
Molecular FormulaC9H11Cl2O4P
Molecular Weight285.06 g/mol
Exact Mass283.98
IUPAC Name3-(2,6-dichlorophenyl)propyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCc1c(Cl)cccc1Cl
InChIInChI=1S/C9H11Cl2O4P/c10-8-4-1-5-9(11)7(8)3-2-6-15-16(12,13)14/h1,4-5H,2-3,6H2,(H2,12,13,14)
InChIKeyPOTSJWGFPSRAHJ-UHFFFAOYSA-N
XLogP3.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.06
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)propyl dihydrogen phosphate?
The IUPAC name of 3-(2,6-dichlorophenyl)propyl dihydrogen phosphate (CID 20562192) is 3-(2,6-dichlorophenyl)propyl dihydrogen phosphate.
What is the SMILES notation for 3-(2,6-dichlorophenyl)propyl dihydrogen phosphate?
The canonical SMILES for 3-(2,6-dichlorophenyl)propyl dihydrogen phosphate is O=P(O)(O)OCCCc1c(Cl)cccc1Cl.
What is the InChIKey of 3-(2,6-dichlorophenyl)propyl dihydrogen phosphate?
The InChIKey is POTSJWGFPSRAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2O4P/c10-8-4-1-5-9(11)7(8)3-2-6-15-16(12,13)14/h1,4-5H,2-3,6H2,(H2,12,13,14).
What are the key properties of 3-(2,6-dichlorophenyl)propyl dihydrogen phosphate?
3-(2,6-dichlorophenyl)propyl dihydrogen phosphate has a molecular weight of 285.06 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)propyl dihydrogen phosphate is sourced from PubChem (CID 20562192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).