[(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate

C6H15O7PS2 — CID 58779151

IUPAC[(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)OP
InChIInChI=1S/C6H15O7PS2/c1-15(7,8)11-4-3-6(13-14)5-12-16(2,9)10/h6H,3-5,14H2,1-2H3/t6-/m0/s1
InChIKeyAOFFXERXYBMNMK-LURJTMIESA-N
MW294.29 g/mol
LogP-0.50
Rot. Bonds8

About [(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate

[(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate (PubChem CID 58779151) has the molecular formula C6H15O7PS2 and a molecular weight of 294.29 g/mol. Its IUPAC name is [(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate
PubChem CID58779151
Molecular FormulaC6H15O7PS2
Molecular Weight294.29 g/mol
Exact Mass294.00
IUPAC Name[(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)OP
InChIInChI=1S/C6H15O7PS2/c1-15(7,8)11-4-3-6(13-14)5-12-16(2,9)10/h6H,3-5,14H2,1-2H3/t6-/m0/s1
InChIKeyAOFFXERXYBMNMK-LURJTMIESA-N
XLogP-0.50
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 5-0.50
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'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate?
The IUPAC name of [(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate (CID 58779151) is [(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate.
What is the SMILES notation for [(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate?
The canonical SMILES for [(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate is CS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)OP.
What is the InChIKey of [(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate?
The InChIKey is AOFFXERXYBMNMK-LURJTMIESA-N. The full InChI is InChI=1S/C6H15O7PS2/c1-15(7,8)11-4-3-6(13-14)5-12-16(2,9)10/h6H,3-5,14H2,1-2H3/t6-/m0/s1.
What are the key properties of [(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate?
[(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate has a molecular weight of 294.29 g/mol, XLogP of -0.50, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate is sourced from PubChem (CID 58779151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).