dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane

C7H21O12P6S3-3 — CID 157095571

IUPACdimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane
SMILESCCC(OP(=O)([O-])OC)OP(=O)([O-])OC.COP(=O)([O-])OC.P=S.P=S.P=S
InChIInChI=1S/C5H14O8P2.C2H7O4P.3HPS/c1-4-5(12-14(6,7)10-2)13-15(8,9)11-3;1-5-7(3,4)6-2;3*1-2/h5H,4H2,1-3H3,(H,6,7)(H,8,9);1-2H3,(H,3,4);3*1H/p-3
InChIKeyAFEBRGZWEJNKEY-UHFFFAOYSA-K
MW579.28 g/mol
LogP1.51
Rot. Bonds9

About dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane

dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane (PubChem CID 157095571) has the molecular formula C7H21O12P6S3-3 and a molecular weight of 579.28 g/mol. Its IUPAC name is dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane.

Molecular Properties

Compound Namedimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane
PubChem CID157095571
Molecular FormulaC7H21O12P6S3-3
Molecular Weight579.28 g/mol
Exact Mass578.86
IUPAC Namedimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane
SMILESCCC(OP(=O)([O-])OC)OP(=O)([O-])OC.COP(=O)([O-])OC.P=S.P=S.P=S
InChIInChI=1S/C5H14O8P2.C2H7O4P.3HPS/c1-4-5(12-14(6,7)10-2)13-15(8,9)11-3;1-5-7(3,4)6-2;3*1-2/h5H,4H2,1-3H3,(H,6,7)(H,8,9);1-2H3,(H,3,4);3*1H/p-3
InChIKeyAFEBRGZWEJNKEY-UHFFFAOYSA-K
XLogP1.51
TPSA175.77 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

phosphanium dimethyl phosphate
CID 118555188
barium(2+);bis(dimethyl phosphate)
CID 3835926
dimethyl phosphate;tetrapropylphosphanium
CID 87475978
dimethyl phosphate;triethyl(octyl)phosphanium
CID 87571418
aminomethyl methyl phosphate
CID 123377325
sodium ethyl methyl phosphate
CID 134607083
dimethyl phosphate;tributyl(dodecyl)phosphanium
CID 160807591
1-(diaminomethylideneamino)ethyl methyl phosphate
CID 21145072
dipotassium;butan-2-yl phosphate
CID 21353345
heptyl methyl phosphate
CID 22497569
CID 58971764
CID 58971764
ethyl methyl phosphate;tetrapentylphosphanium
CID 89312416

Frequently Asked Questions

What is the IUPAC name of dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane?
The IUPAC name of dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane (CID 157095571) is dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane.
What is the SMILES notation for dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane?
The canonical SMILES for dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane is CCC(OP(=O)([O-])OC)OP(=O)([O-])OC.COP(=O)([O-])OC.P=S.P=S.P=S.
What is the InChIKey of dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane?
The InChIKey is AFEBRGZWEJNKEY-UHFFFAOYSA-K. The full InChI is InChI=1S/C5H14O8P2.C2H7O4P.3HPS/c1-4-5(12-14(6,7)10-2)13-15(8,9)11-3;1-5-7(3,4)6-2;3*1-2/h5H,4H2,1-3H3,(H,6,7)(H,8,9);1-2H3,(H,3,4);3*1H/p-3.
What are the key properties of dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane?
dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane has a molecular weight of 579.28 g/mol, XLogP of 1.51, 9 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl phosphate;1-[methoxy(oxido)phosphoryl]oxypropyl methyl phosphate;sulfanylidenephosphane is sourced from PubChem (CID 157095571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).