benzylsulfonyloxymethylphosphonic acid

C8H11O6PS — CID 87100261

IUPACbenzylsulfonyloxymethylphosphonic acid
SMILESO=P(O)(O)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C8H11O6PS/c9-15(10,11)7-14-16(12,13)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)
InChIKeyMNUFENYQFAHLQN-UHFFFAOYSA-N
MW266.21 g/mol
LogP0.67
Rot. Bonds5

About benzylsulfonyloxymethylphosphonic acid

benzylsulfonyloxymethylphosphonic acid (PubChem CID 87100261) has the molecular formula C8H11O6PS and a molecular weight of 266.21 g/mol. Its IUPAC name is benzylsulfonyloxymethylphosphonic acid.

Molecular Properties

Compound Namebenzylsulfonyloxymethylphosphonic acid
PubChem CID87100261
Molecular FormulaC8H11O6PS
Molecular Weight266.21 g/mol
Exact Mass266.00
IUPAC Namebenzylsulfonyloxymethylphosphonic acid
SMILESO=P(O)(O)COS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C8H11O6PS/c9-15(10,11)7-14-16(12,13)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11)
InChIKeyMNUFENYQFAHLQN-UHFFFAOYSA-N
XLogP0.67
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.21
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(18F)fluoromethyl phenylmethanesulfonate
CID 172775641
sodium benzyl phenylmethanesulfonate
CID 22169271
7-hydroxyheptyl phenylmethanesulfonate
CID 178179287
methyl phenylmethanesulfonate;hydrochloride
CID 174842265
benzylsulfonyl acetate
CID 18539477
2-(2-phenylmethoxyethoxy)ethyl phenylmethanesulfonate
CID 71344720
2,3-dimethylbutyl phenylmethanesulfonate
CID 87723436
(tetraphenyl-λ5-phosphanyl) phenylmethanesulfonate
CID 139767697
ethenyl phenylmethanesulfonate
CID 54312072
[(2S)-2-methyloxiran-2-yl]methyl phenylmethanesulfonate
CID 139625793
(4-trimethylsilylphenyl)methyl phenylmethanesulfonate
CID 142689932
alumane;phenylmethanesulfonic acid
CID 174435213

Frequently Asked Questions

What is the IUPAC name of benzylsulfonyloxymethylphosphonic acid?
The IUPAC name of benzylsulfonyloxymethylphosphonic acid (CID 87100261) is benzylsulfonyloxymethylphosphonic acid.
What is the SMILES notation for benzylsulfonyloxymethylphosphonic acid?
The canonical SMILES for benzylsulfonyloxymethylphosphonic acid is O=P(O)(O)COS(=O)(=O)Cc1ccccc1.
What is the InChIKey of benzylsulfonyloxymethylphosphonic acid?
The InChIKey is MNUFENYQFAHLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O6PS/c9-15(10,11)7-14-16(12,13)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,9,10,11).
What are the key properties of benzylsulfonyloxymethylphosphonic acid?
benzylsulfonyloxymethylphosphonic acid has a molecular weight of 266.21 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylsulfonyloxymethylphosphonic acid is sourced from PubChem (CID 87100261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).