phenyl dimethoxyphosphorylmethanesulfonate

C9H13O6PS — CID 90222455

IUPACphenyl dimethoxyphosphorylmethanesulfonate
SMILESCOP(=O)(CS(=O)(=O)Oc1ccccc1)OC
InChIInChI=1S/C9H13O6PS/c1-13-16(10,14-2)8-17(11,12)15-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyGWWQEIKTTLEAIR-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.84
Rot. Bonds6

About phenyl dimethoxyphosphorylmethanesulfonate

phenyl dimethoxyphosphorylmethanesulfonate (PubChem CID 90222455) has the molecular formula C9H13O6PS and a molecular weight of 280.24 g/mol. Its IUPAC name is phenyl dimethoxyphosphorylmethanesulfonate.

Molecular Properties

Compound Namephenyl dimethoxyphosphorylmethanesulfonate
PubChem CID90222455
Molecular FormulaC9H13O6PS
Molecular Weight280.24 g/mol
Exact Mass280.02
IUPAC Namephenyl dimethoxyphosphorylmethanesulfonate
SMILESCOP(=O)(CS(=O)(=O)Oc1ccccc1)OC
InChIInChI=1S/C9H13O6PS/c1-13-16(10,14-2)8-17(11,12)15-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3
InChIKeyGWWQEIKTTLEAIR-UHFFFAOYSA-N
XLogP1.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl dipropoxyphosphorylmethanesulfonate
CID 21323898
diphenyl ethane-1,2-disulfonate
CID 4219954
phenyl 2-deuterioethanesulfonate
CID 174539680
[methoxy-[[methoxy(phenoxy)phosphoryl]methyl]phosphoryl]oxybenzene;dihydrate
CID 87979302
[2-dimethoxyphosphorylethyl(phenoxy)phosphoryl]oxybenzene
CID 132915786
sodium;hydride;phenyl propane-1-sulfonate
CID 174291671
[2-dimethoxyphosphorylethyl(phenyl)phosphoryl]benzene
CID 15362204
methyl 4-phenoxysulfonyl-2-phenylbutanoate
CID 134882214
prop-2-ynyl diphenoxyphosphorylmethanesulfonate
CID 90310136
[butyl(methoxy)phosphoryl]oxybenzene
CID 125474824
phenyl dodecane-1-sulfonate;titanium
CID 174899934
1-(dimethoxyphosphorylmethylsulfonylmethyl)-4-methoxybenzene
CID 21323907

Frequently Asked Questions

What is the IUPAC name of phenyl dimethoxyphosphorylmethanesulfonate?
The IUPAC name of phenyl dimethoxyphosphorylmethanesulfonate (CID 90222455) is phenyl dimethoxyphosphorylmethanesulfonate.
What is the SMILES notation for phenyl dimethoxyphosphorylmethanesulfonate?
The canonical SMILES for phenyl dimethoxyphosphorylmethanesulfonate is COP(=O)(CS(=O)(=O)Oc1ccccc1)OC.
What is the InChIKey of phenyl dimethoxyphosphorylmethanesulfonate?
The InChIKey is GWWQEIKTTLEAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13O6PS/c1-13-16(10,14-2)8-17(11,12)15-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3.
What are the key properties of phenyl dimethoxyphosphorylmethanesulfonate?
phenyl dimethoxyphosphorylmethanesulfonate has a molecular weight of 280.24 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl dimethoxyphosphorylmethanesulfonate is sourced from PubChem (CID 90222455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).