(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol

C13H20BrO4P — CID 3721255

IUPAC(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol
SMILESCC(C)OP(=O)(OC(C)C)C(O)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrO4P/c1-9(2)17-19(16,18-10(3)4)13(15)11-5-7-12(14)8-6-11/h5-10,13,15H,1-4H3
InChIKeyYLNYYEKPUCIHTA-UHFFFAOYSA-N
MW351.18 g/mol
LogP4.48
Rot. Bonds6

About (4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol

(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol (PubChem CID 3721255) has the molecular formula C13H20BrO4P and a molecular weight of 351.18 g/mol. Its IUPAC name is (4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol.

Molecular Properties

Compound Name(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol
PubChem CID3721255
Molecular FormulaC13H20BrO4P
Molecular Weight351.18 g/mol
Exact Mass350.03
IUPAC Name(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol
SMILESCC(C)OP(=O)(OC(C)C)C(O)c1ccc(Br)cc1
InChIInChI=1S/C13H20BrO4P/c1-9(2)17-19(16,18-10(3)4)13(15)11-5-7-12(14)8-6-11/h5-10,13,15H,1-4H3
InChIKeyYLNYYEKPUCIHTA-UHFFFAOYSA-N
XLogP4.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol?
The IUPAC name of (4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol (CID 3721255) is (4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol.
What is the SMILES notation for (4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol?
The canonical SMILES for (4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol is CC(C)OP(=O)(OC(C)C)C(O)c1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol?
The InChIKey is YLNYYEKPUCIHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrO4P/c1-9(2)17-19(16,18-10(3)4)13(15)11-5-7-12(14)8-6-11/h5-10,13,15H,1-4H3.
What are the key properties of (4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol?
(4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol has a molecular weight of 351.18 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-di(propan-2-yloxy)phosphorylmethanol is sourced from PubChem (CID 3721255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).