(1-methylsulfonyl-2-phosphorosoethyl) acetate

C5H9O5PS — CID 130464245

IUPAC(1-methylsulfonyl-2-phosphorosoethyl) acetate
SMILESCC(=O)OC(CP=O)S(C)(=O)=O
InChIInChI=1S/C5H9O5PS/c1-4(6)10-5(3-11-7)12(2,8)9/h5H,3H2,1-2H3
InChIKeyOJMDTBLZWKXJDZ-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.21
Rot. Bonds4

About (1-methylsulfonyl-2-phosphorosoethyl) acetate

(1-methylsulfonyl-2-phosphorosoethyl) acetate (PubChem CID 130464245) has the molecular formula C5H9O5PS and a molecular weight of 212.16 g/mol. Its IUPAC name is (1-methylsulfonyl-2-phosphorosoethyl) acetate.

Molecular Properties

Compound Name(1-methylsulfonyl-2-phosphorosoethyl) acetate
PubChem CID130464245
Molecular FormulaC5H9O5PS
Molecular Weight212.16 g/mol
Exact Mass211.99
IUPAC Name(1-methylsulfonyl-2-phosphorosoethyl) acetate
SMILESCC(=O)OC(CP=O)S(C)(=O)=O
InChIInChI=1S/C5H9O5PS/c1-4(6)10-5(3-11-7)12(2,8)9/h5H,3H2,1-2H3
InChIKeyOJMDTBLZWKXJDZ-UHFFFAOYSA-N
XLogP0.21
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bicyclo[2.2.0]hexa-1,3,5-triene;1-methylsulfonylbutyl acetate
CID 68839700
(4-amino-1-methylsulfonylbutyl) acetate
CID 89307275
1-methylsulfonyloxybutyl acetate
CID 141334009
1-methylsulfonyloxypentyl acetate
CID 141334012
(313C)heptan-4-yl acetate
CID 117065532
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
ethyl 2-acetyloxy-3-hydroxypropanoate
CID 88644525
ethyl (2S)-2-acetyloxy-4-methylsulfonyloxybutanoate
CID 11196439
1-acetyloxyethanesulfonate
CID 90849474
2-acetyloxy-2-phosphorosoacetic acid
CID 130464156
(1-hydroxy-3-methylbutan-2-yl) acetate
CID 154094569
methanesulfonic acid;methyl acetate
CID 172690689

Frequently Asked Questions

What is the IUPAC name of (1-methylsulfonyl-2-phosphorosoethyl) acetate?
The IUPAC name of (1-methylsulfonyl-2-phosphorosoethyl) acetate (CID 130464245) is (1-methylsulfonyl-2-phosphorosoethyl) acetate.
What is the SMILES notation for (1-methylsulfonyl-2-phosphorosoethyl) acetate?
The canonical SMILES for (1-methylsulfonyl-2-phosphorosoethyl) acetate is CC(=O)OC(CP=O)S(C)(=O)=O.
What is the InChIKey of (1-methylsulfonyl-2-phosphorosoethyl) acetate?
The InChIKey is OJMDTBLZWKXJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O5PS/c1-4(6)10-5(3-11-7)12(2,8)9/h5H,3H2,1-2H3.
What are the key properties of (1-methylsulfonyl-2-phosphorosoethyl) acetate?
(1-methylsulfonyl-2-phosphorosoethyl) acetate has a molecular weight of 212.16 g/mol, XLogP of 0.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylsulfonyl-2-phosphorosoethyl) acetate is sourced from PubChem (CID 130464245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).