12-chlorododecyl dihydrogen phosphate

C12H26ClO4P — CID 87682023

IUPAC12-chlorododecyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCCCCCCCl
InChIInChI=1S/C12H26ClO4P/c13-11-9-7-5-3-1-2-4-6-8-10-12-17-18(14,15)16/h1-12H2,(H2,14,15,16)
InChIKeyBPARAJQQSQWERX-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.24
Rot. Bonds13

About 12-chlorododecyl dihydrogen phosphate

12-chlorododecyl dihydrogen phosphate (PubChem CID 87682023) has the molecular formula C12H26ClO4P and a molecular weight of 300.76 g/mol. Its IUPAC name is 12-chlorododecyl dihydrogen phosphate.

Molecular Properties

Compound Name12-chlorododecyl dihydrogen phosphate
PubChem CID87682023
Molecular FormulaC12H26ClO4P
Molecular Weight300.76 g/mol
Exact Mass300.13
IUPAC Name12-chlorododecyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCCCCCCCl
InChIInChI=1S/C12H26ClO4P/c13-11-9-7-5-3-1-2-4-6-8-10-12-17-18(14,15)16/h1-12H2,(H2,14,15,16)
InChIKeyBPARAJQQSQWERX-UHFFFAOYSA-N
XLogP4.24
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 12-chlorododecyl dihydrogen phosphate?
The IUPAC name of 12-chlorododecyl dihydrogen phosphate (CID 87682023) is 12-chlorododecyl dihydrogen phosphate.
What is the SMILES notation for 12-chlorododecyl dihydrogen phosphate?
The canonical SMILES for 12-chlorododecyl dihydrogen phosphate is O=P(O)(O)OCCCCCCCCCCCCCl.
What is the InChIKey of 12-chlorododecyl dihydrogen phosphate?
The InChIKey is BPARAJQQSQWERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClO4P/c13-11-9-7-5-3-1-2-4-6-8-10-12-17-18(14,15)16/h1-12H2,(H2,14,15,16).
What are the key properties of 12-chlorododecyl dihydrogen phosphate?
12-chlorododecyl dihydrogen phosphate has a molecular weight of 300.76 g/mol, XLogP of 4.24, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chlorododecyl dihydrogen phosphate is sourced from PubChem (CID 87682023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).