calcium 6-chlorohexyl phosphate

C6H12CaClO4P — CID 170848980

IUPACcalcium 6-chlorohexyl phosphate
SMILESO=P([O-])([O-])OCCCCCCCl.[Ca+2]
InChIInChI=1S/C6H14ClO4P.Ca/c7-5-3-1-2-4-6-11-12(8,9)10;/h1-6H2,(H2,8,9,10);/q;+2/p-2
InChIKeyXNGVSRGZLRCOAG-UHFFFAOYSA-L
MW254.66 g/mol
LogP0.25
Rot. Bonds7

About calcium 6-chlorohexyl phosphate

calcium 6-chlorohexyl phosphate (PubChem CID 170848980) has the molecular formula C6H12CaClO4P and a molecular weight of 254.66 g/mol. Its IUPAC name is calcium 6-chlorohexyl phosphate.

Molecular Properties

Compound Namecalcium 6-chlorohexyl phosphate
PubChem CID170848980
Molecular FormulaC6H12CaClO4P
Molecular Weight254.66 g/mol
Exact Mass253.98
IUPAC Namecalcium 6-chlorohexyl phosphate
SMILESO=P([O-])([O-])OCCCCCCCl.[Ca+2]
InChIInChI=1S/C6H14ClO4P.Ca/c7-5-3-1-2-4-6-11-12(8,9)10;/h1-6H2,(H2,8,9,10);/q;+2/p-2
InChIKeyXNGVSRGZLRCOAG-UHFFFAOYSA-L
XLogP0.25
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.66
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-Chloropentyl dihydrogen phosphate
CID 18428990
2,3,6-Trichlorohexyl dihydrogen phosphate
CID 23369218
3,3,6,6-Tetrachlorohexyl dihydrogen phosphate
CID 57244218
7-Chloroheptyl dihydrogen phosphate
CID 87686784
6-Chlorohexyl dihydrogen phosphate
CID 87686963
5-Chloropentyl Dihydrogen Phosphate
CID 87711427
6-Chlorohexoxy-hydroxy-oxophosphanium
CID 87856823
3,3,6-Trichlorohexyl dihydrogen phosphate
CID 88756125
Bis(6-chlorohexyl) hydrogen phosphate
CID 89809857
3,5-Dichloropentyl dihydrogen phosphate
CID 141256407
2-Chlorohexyl dihydrogen phosphate
CID 151867804
1-Chloro-1-phosphorosooxypentane
CID 174343094

Frequently Asked Questions

What is the IUPAC name of calcium 6-chlorohexyl phosphate?
The IUPAC name of calcium 6-chlorohexyl phosphate (CID 170848980) is calcium 6-chlorohexyl phosphate.
What is the SMILES notation for calcium 6-chlorohexyl phosphate?
The canonical SMILES for calcium 6-chlorohexyl phosphate is O=P([O-])([O-])OCCCCCCCl.[Ca+2].
What is the InChIKey of calcium 6-chlorohexyl phosphate?
The InChIKey is XNGVSRGZLRCOAG-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H14ClO4P.Ca/c7-5-3-1-2-4-6-11-12(8,9)10;/h1-6H2,(H2,8,9,10);/q;+2/p-2.
What are the key properties of calcium 6-chlorohexyl phosphate?
calcium 6-chlorohexyl phosphate has a molecular weight of 254.66 g/mol, XLogP of 0.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 6-chlorohexyl phosphate is sourced from PubChem (CID 170848980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).