[[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid

C16H25BrClO4P — CID 154429591

IUPAC[[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid
SMILESCC(C)(C)c1cc(C(O)P(=O)(O)O)c(Cl)c(C(C)(C)C)c1CBr
InChIInChI=1S/C16H25BrClO4P/c1-15(2,3)11-7-9(14(19)23(20,21)22)13(18)12(10(11)8-17)16(4,5)6/h7,14,19H,8H2,1-6H3,(H2,20,21,22)
InChIKeyDDCGVDGFAPUVLG-UHFFFAOYSA-N
MW427.70 g/mol
LogP5.00
Rot. Bonds3

About [[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid

[[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid (PubChem CID 154429591) has the molecular formula C16H25BrClO4P and a molecular weight of 427.70 g/mol. Its IUPAC name is [[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid.

Molecular Properties

Compound Name[[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid
PubChem CID154429591
Molecular FormulaC16H25BrClO4P
Molecular Weight427.70 g/mol
Exact Mass426.04
IUPAC Name[[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid
SMILESCC(C)(C)c1cc(C(O)P(=O)(O)O)c(Cl)c(C(C)(C)C)c1CBr
InChIInChI=1S/C16H25BrClO4P/c1-15(2,3)11-7-9(14(19)23(20,21)22)13(18)12(10(11)8-17)16(4,5)6/h7,14,19H,8H2,1-6H3,(H2,20,21,22)
InChIKeyDDCGVDGFAPUVLG-UHFFFAOYSA-N
XLogP5.00
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.70
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 [[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid?
The IUPAC name of [[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid (CID 154429591) is [[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid.
What is the SMILES notation for [[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid?
The canonical SMILES for [[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid is CC(C)(C)c1cc(C(O)P(=O)(O)O)c(Cl)c(C(C)(C)C)c1CBr.
What is the InChIKey of [[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid?
The InChIKey is DDCGVDGFAPUVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrClO4P/c1-15(2,3)11-7-9(14(19)23(20,21)22)13(18)12(10(11)8-17)16(4,5)6/h7,14,19H,8H2,1-6H3,(H2,20,21,22).
What are the key properties of [[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid?
[[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid has a molecular weight of 427.70 g/mol, XLogP of 5.00, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid is sourced from PubChem (CID 154429591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).