[5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate

C12H26BrO6PS — CID 53355438

IUPAC[5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate
SMILESCC(C)OP(=O)(OC(C)C)C(CCCCBr)OS(C)(=O)=O
InChIInChI=1S/C12H26BrO6PS/c1-10(2)17-20(14,18-11(3)4)12(8-6-7-9-13)19-21(5,15)16/h10-12H,6-9H2,1-5H3
InChIKeyJBUYFXLHKMEWMW-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.90
Rot. Bonds11

About [5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate

[5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate (PubChem CID 53355438) has the molecular formula C12H26BrO6PS and a molecular weight of 409.28 g/mol. Its IUPAC name is [5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate.

Molecular Properties

Compound Name[5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate
PubChem CID53355438
Molecular FormulaC12H26BrO6PS
Molecular Weight409.28 g/mol
Exact Mass408.04
IUPAC Name[5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate
SMILESCC(C)OP(=O)(OC(C)C)C(CCCCBr)OS(C)(=O)=O
InChIInChI=1S/C12H26BrO6PS/c1-10(2)17-20(14,18-11(3)4)12(8-6-7-9-13)19-21(5,15)16/h10-12H,6-9H2,1-5H3
InChIKeyJBUYFXLHKMEWMW-UHFFFAOYSA-N
XLogP3.90
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1S)-5-bromo-1-di(propan-2-yloxy)phosphorylpentan-1-ol
CID 53355770
[(1R)-5-chloro-1-di(propan-2-yloxy)phosphorylpentyl] 2-chloroacetate
CID 53355774
propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate
CID 57297955
16-bromo-1,1-diethoxyhexadecane
CID 88601641
1-bromo-11-methyldodecane
CID 15569727
1-bromo-20-methylhenicosane
CID 10982010
1-bromo-4-(2-methylpropylsulfonyl)butane
CID 43444502
[(3R,6R)-2,7-dimethyl-6-methylsulfonyloxyoctan-3-yl] methanesulfonate
CID 134886096
2-[[di(propan-2-yloxy)phosphoryl-methylsulfanylmethyl]-propan-2-yloxyphosphoryl]oxypropane
CID 15373881
3-methylpentan-2-yl methanesulfonate
CID 89448678
1-bromo-9-(2-methylpropylsulfonyl)nonane
CID 105343521
(1R)-1-di(propan-2-yloxy)phosphoryl-1-methylsulfanylpropane
CID 101252450

Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate?
The IUPAC name of [5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate (CID 53355438) is [5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate.
What is the SMILES notation for [5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate?
The canonical SMILES for [5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate is CC(C)OP(=O)(OC(C)C)C(CCCCBr)OS(C)(=O)=O.
What is the InChIKey of [5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate?
The InChIKey is JBUYFXLHKMEWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26BrO6PS/c1-10(2)17-20(14,18-11(3)4)12(8-6-7-9-13)19-21(5,15)16/h10-12H,6-9H2,1-5H3.
What are the key properties of [5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate?
[5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate has a molecular weight of 409.28 g/mol, XLogP of 3.90, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-di(propan-2-yloxy)phosphorylpentyl] methanesulfonate is sourced from PubChem (CID 53355438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).