2-chloroethyl 1-chloropentyl hydrogen phosphate

C7H15Cl2O4P — CID 174571332

IUPAC2-chloroethyl 1-chloropentyl hydrogen phosphate
SMILESCCCCC(Cl)OP(=O)(O)OCCCl
InChIInChI=1S/C7H15Cl2O4P/c1-2-3-4-7(9)13-14(10,11)12-6-5-8/h7H,2-6H2,1H3,(H,10,11)
InChIKeyYEOVGNMVPOXHLT-UHFFFAOYSA-N
MW265.07 g/mol
LogP3.11
Rot. Bonds8

About 2-chloroethyl 1-chloropentyl hydrogen phosphate

2-chloroethyl 1-chloropentyl hydrogen phosphate (PubChem CID 174571332) has the molecular formula C7H15Cl2O4P and a molecular weight of 265.07 g/mol. Its IUPAC name is 2-chloroethyl 1-chloropentyl hydrogen phosphate.

Molecular Properties

Compound Name2-chloroethyl 1-chloropentyl hydrogen phosphate
PubChem CID174571332
Molecular FormulaC7H15Cl2O4P
Molecular Weight265.07 g/mol
Exact Mass264.01
IUPAC Name2-chloroethyl 1-chloropentyl hydrogen phosphate
SMILESCCCCC(Cl)OP(=O)(O)OCCCl
InChIInChI=1S/C7H15Cl2O4P/c1-2-3-4-7(9)13-14(10,11)12-6-5-8/h7H,2-6H2,1H3,(H,10,11)
InChIKeyYEOVGNMVPOXHLT-UHFFFAOYSA-N
XLogP3.11
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.07
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
5-chlorononane;phosphoric acid
CID 88768187
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
dibutyl hydrogen phosphate
CID 158586372
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
pentan-3-yl propyl hydrogen phosphate
CID 151314588
butyl 3-hydroxybutyl hydrogen phosphate
CID 71322607
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
lithium;dibutyl hydrogen phosphate;hydride
CID 174759631
hexadecyl hexyl hydrogen phosphate
CID 15132676
1-[hexadecoxy(hydroxy)phosphoryl]oxybutyl-trimethylazanium
CID 156631411

Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl 1-chloropentyl hydrogen phosphate?
The IUPAC name of 2-chloroethyl 1-chloropentyl hydrogen phosphate (CID 174571332) is 2-chloroethyl 1-chloropentyl hydrogen phosphate.
What is the SMILES notation for 2-chloroethyl 1-chloropentyl hydrogen phosphate?
The canonical SMILES for 2-chloroethyl 1-chloropentyl hydrogen phosphate is CCCCC(Cl)OP(=O)(O)OCCCl.
What is the InChIKey of 2-chloroethyl 1-chloropentyl hydrogen phosphate?
The InChIKey is YEOVGNMVPOXHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15Cl2O4P/c1-2-3-4-7(9)13-14(10,11)12-6-5-8/h7H,2-6H2,1H3,(H,10,11).
What are the key properties of 2-chloroethyl 1-chloropentyl hydrogen phosphate?
2-chloroethyl 1-chloropentyl hydrogen phosphate has a molecular weight of 265.07 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl 1-chloropentyl hydrogen phosphate is sourced from PubChem (CID 174571332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).