dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate

C10H15O6PS — CID 26449

IUPACdimethyl (3-methyl-4-methylsulfonylphenyl) phosphate
SMILESCOP(=O)(OC)Oc1ccc(S(C)(=O)=O)c(C)c1
InChIInChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3
InChIKeyVUTHWSUXEOILTN-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.18
Rot. Bonds5

About dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate

dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate (PubChem CID 26449) has the molecular formula C10H15O6PS and a molecular weight of 294.27 g/mol. Its IUPAC name is dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate.

Molecular Properties

Compound Namedimethyl (3-methyl-4-methylsulfonylphenyl) phosphate
PubChem CID26449
Molecular FormulaC10H15O6PS
Molecular Weight294.27 g/mol
Exact Mass294.03
IUPAC Namedimethyl (3-methyl-4-methylsulfonylphenyl) phosphate
SMILESCOP(=O)(OC)Oc1ccc(S(C)(=O)=O)c(C)c1
InChIInChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3
InChIKeyVUTHWSUXEOILTN-UHFFFAOYSA-N
XLogP2.18
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate?
The IUPAC name of dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate (CID 26449) is dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate.
What is the SMILES notation for dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate?
The canonical SMILES for dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate is COP(=O)(OC)Oc1ccc(S(C)(=O)=O)c(C)c1.
What is the InChIKey of dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate?
The InChIKey is VUTHWSUXEOILTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15O6PS/c1-8-7-9(16-17(11,14-2)15-3)5-6-10(8)18(4,12)13/h5-7H,1-4H3.
What are the key properties of dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate?
dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate has a molecular weight of 294.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3-methyl-4-methylsulfonylphenyl) phosphate is sourced from PubChem (CID 26449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).