bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid

C7H16Cl2NO7P — CID 159007307

IUPACbis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid
SMILESO=C(O)NCO.O=P(CO)(OCCCl)OCCCl
InChIInChI=1S/C5H11Cl2O4P.C2H5NO3/c6-1-3-10-12(9,5-8)11-4-2-7;4-1-3-2(5)6/h8H,1-5H2;3-4H,1H2,(H,5,6)
InChIKeyJSBUDBLLNDCFSS-UHFFFAOYSA-N
MW328.09 g/mol
LogP0.84
Rot. Bonds8

About bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid

bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid (PubChem CID 159007307) has the molecular formula C7H16Cl2NO7P and a molecular weight of 328.09 g/mol. Its IUPAC name is bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid.

Molecular Properties

Compound Namebis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid
PubChem CID159007307
Molecular FormulaC7H16Cl2NO7P
Molecular Weight328.09 g/mol
Exact Mass327.00
IUPAC Namebis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid
SMILESO=C(O)NCO.O=P(CO)(OCCCl)OCCCl
InChIInChI=1S/C5H11Cl2O4P.C2H5NO3/c6-1-3-10-12(9,5-8)11-4-2-7;4-1-3-2(5)6/h8H,1-5H2;3-4H,1H2,(H,5,6)
InChIKeyJSBUDBLLNDCFSS-UHFFFAOYSA-N
XLogP0.84
TPSA125.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.09
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid?
The IUPAC name of bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid (CID 159007307) is bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid.
What is the SMILES notation for bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid?
The canonical SMILES for bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid is O=C(O)NCO.O=P(CO)(OCCCl)OCCCl.
What is the InChIKey of bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid?
The InChIKey is JSBUDBLLNDCFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11Cl2O4P.C2H5NO3/c6-1-3-10-12(9,5-8)11-4-2-7;4-1-3-2(5)6/h8H,1-5H2;3-4H,1H2,(H,5,6).
What are the key properties of bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid?
bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid has a molecular weight of 328.09 g/mol, XLogP of 0.84, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethoxy)phosphorylmethanol;hydroxymethylcarbamic acid is sourced from PubChem (CID 159007307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).