[3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate

C12H27FO7P2S — CID 134189837

IUPAC[3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate
SMILESCC(C)OP(=O)(OC(C)C)C(F)(CCOS(C)(=O)=O)P(C)(C)=O
InChIInChI=1S/C12H27FO7P2S/c1-10(2)19-22(15,20-11(3)4)12(13,21(5,6)14)8-9-18-23(7,16)17/h10-11H,8-9H2,1-7H3
InChIKeyOVEDGTOZNQHPMP-UHFFFAOYSA-N
MW396.35 g/mol
LogP3.64
Rot. Bonds10

About [3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate

[3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate (PubChem CID 134189837) has the molecular formula C12H27FO7P2S and a molecular weight of 396.35 g/mol. Its IUPAC name is [3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate.

Molecular Properties

Compound Name[3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate
PubChem CID134189837
Molecular FormulaC12H27FO7P2S
Molecular Weight396.35 g/mol
Exact Mass396.09
IUPAC Name[3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate
SMILESCC(C)OP(=O)(OC(C)C)C(F)(CCOS(C)(=O)=O)P(C)(C)=O
InChIInChI=1S/C12H27FO7P2S/c1-10(2)19-22(15,20-11(3)4)12(13,21(5,6)14)8-9-18-23(7,16)17/h10-11H,8-9H2,1-7H3
InChIKeyOVEDGTOZNQHPMP-UHFFFAOYSA-N
XLogP3.64
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tetraisopropyl (sulfonylbis(methylene))bis(phosphonate)
CID 102166253
[2-[Di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl] methanesulfonate
CID 5323722
[(2R)-2-[di(propan-2-yloxy)phosphorylmethoxy]-3-fluoropropyl] methanesulfonate
CID 15939024
Di(propan-2-yloxy)phosphorylmethyl trifluoromethanesulfonate
CID 18988079
Bis[(2-methylpropan-2-yl)oxy]phosphorylmethyl fluoromethanesulfonate
CID 59728444
[(2S)-2-[di(propan-2-yloxy)phosphorylmethoxy]-4-fluorobutyl] methanesulfonate
CID 21587879
[2-Di(propan-2-yloxy)phosphoryl-2,2-difluoroethyl] trifluoromethanesulfonate
CID 44517132
2-[Propan-2-yloxy(trifluoromethylsulfonylmethyl)phosphoryl]oxypropane
CID 71812560
Isopropyl (Diethoxyphosphoryl)methanesulfonate
CID 15725975
[Ethyl(propan-2-yloxy)phosphoryl]methyl methanesulfonate
CID 20234511
Di(propan-2-yloxy)phosphorylmethyl methanesulfonate
CID 85934161
Methyl di(propan-2-yloxy)phosphorylmethanesulfonate
CID 90222371

Frequently Asked Questions

What is the IUPAC name of [3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate?
The IUPAC name of [3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate (CID 134189837) is [3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate.
What is the SMILES notation for [3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate?
The canonical SMILES for [3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate is CC(C)OP(=O)(OC(C)C)C(F)(CCOS(C)(=O)=O)P(C)(C)=O.
What is the InChIKey of [3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate?
The InChIKey is OVEDGTOZNQHPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27FO7P2S/c1-10(2)19-22(15,20-11(3)4)12(13,21(5,6)14)8-9-18-23(7,16)17/h10-11H,8-9H2,1-7H3.
What are the key properties of [3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate?
[3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate has a molecular weight of 396.35 g/mol, XLogP of 3.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-dimethylphosphoryl-3-di(propan-2-yloxy)phosphoryl-3-fluoropropyl] methanesulfonate is sourced from PubChem (CID 134189837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).