13-chlorotridecyl dihydrogen phosphate

C13H28ClO4P — CID 87684789

IUPAC13-chlorotridecyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCCCCCCCCl
InChIInChI=1S/C13H28ClO4P/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-18-19(15,16)17/h1-13H2,(H2,15,16,17)
InChIKeyBZJCHLPSLTVLNZ-UHFFFAOYSA-N
MW314.79 g/mol
LogP4.63
Rot. Bonds14

About 13-chlorotridecyl dihydrogen phosphate

13-chlorotridecyl dihydrogen phosphate (PubChem CID 87684789) has the molecular formula C13H28ClO4P and a molecular weight of 314.79 g/mol. Its IUPAC name is 13-chlorotridecyl dihydrogen phosphate.

Molecular Properties

Compound Name13-chlorotridecyl dihydrogen phosphate
PubChem CID87684789
Molecular FormulaC13H28ClO4P
Molecular Weight314.79 g/mol
Exact Mass314.14
IUPAC Name13-chlorotridecyl dihydrogen phosphate
SMILESO=P(O)(O)OCCCCCCCCCCCCCCl
InChIInChI=1S/C13H28ClO4P/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-18-19(15,16)17/h1-13H2,(H2,15,16,17)
InChIKeyBZJCHLPSLTVLNZ-UHFFFAOYSA-N
XLogP4.63
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.79
LogP ≤ 54.63
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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Related Compounds

25-chloropentacosyl dihydrogen phosphate
CID 87683690
9-phosphonooxynonyl dihydrogen phosphate
CID 142711404
10-phosphonooxydecyl dihydrogen phosphate
CID 19764276
4-chlorobutoxyphosphonamidic acid
CID 87844580
12-hydroxydodecyl dihydrogen phosphate
CID 24830904
8-hydroxyoctyl dihydrogen phosphate
CID 87681858
octatriacontyl dihydrogen phosphate
CID 140979287
25-iodopentacosyl dihydrogen phosphate
CID 87683330
30-aminotriacontyl dihydrogen phosphate
CID 87681380
15-aminopentadecyl dihydrogen phosphate
CID 87683192
30-bromotriacontyl dihydrogen phosphate
CID 87684880
38-aminooctatriacontyl dihydrogen phosphate
CID 87686318

Frequently Asked Questions

What is the IUPAC name of 13-chlorotridecyl dihydrogen phosphate?
The IUPAC name of 13-chlorotridecyl dihydrogen phosphate (CID 87684789) is 13-chlorotridecyl dihydrogen phosphate.
What is the SMILES notation for 13-chlorotridecyl dihydrogen phosphate?
The canonical SMILES for 13-chlorotridecyl dihydrogen phosphate is O=P(O)(O)OCCCCCCCCCCCCCCl.
What is the InChIKey of 13-chlorotridecyl dihydrogen phosphate?
The InChIKey is BZJCHLPSLTVLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28ClO4P/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-18-19(15,16)17/h1-13H2,(H2,15,16,17).
What are the key properties of 13-chlorotridecyl dihydrogen phosphate?
13-chlorotridecyl dihydrogen phosphate has a molecular weight of 314.79 g/mol, XLogP of 4.63, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chlorotridecyl dihydrogen phosphate is sourced from PubChem (CID 87684789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).