2-ethoxysulfonylbutan-2-ylphosphonic acid

C6H15O6PS — CID 90352982

IUPAC2-ethoxysulfonylbutan-2-ylphosphonic acid
SMILESCCOS(=O)(=O)C(C)(CC)P(=O)(O)O
InChIInChI=1S/C6H15O6PS/c1-4-6(3,13(7,8)9)14(10,11)12-5-2/h4-5H2,1-3H3,(H2,7,8,9)
InChIKeyLGGSPKSNAXKYTL-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.66
Rot. Bonds5

About 2-ethoxysulfonylbutan-2-ylphosphonic acid

2-ethoxysulfonylbutan-2-ylphosphonic acid (PubChem CID 90352982) has the molecular formula C6H15O6PS and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-ethoxysulfonylbutan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-ethoxysulfonylbutan-2-ylphosphonic acid
PubChem CID90352982
Molecular FormulaC6H15O6PS
Molecular Weight246.22 g/mol
Exact Mass246.03
IUPAC Name2-ethoxysulfonylbutan-2-ylphosphonic acid
SMILESCCOS(=O)(=O)C(C)(CC)P(=O)(O)O
InChIInChI=1S/C6H15O6PS/c1-4-6(3,13(7,8)9)14(10,11)12-5-2/h4-5H2,1-3H3,(H2,7,8,9)
InChIKeyLGGSPKSNAXKYTL-UHFFFAOYSA-N
XLogP0.66
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.66
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

ethyl 1,1,2,2,2-pentafluoroethanesulfonate
CID 19098750
(1-ethoxy-2-methyl-1-oxobutan-2-yl)phosphonic acid
CID 22616007
ethyl trifluoromethanesulfonate;piperazine
CID 161097127
ethyl hydrogen sulfate
CID 6004
3-(2-methylbutan-2-ylsulfonyloxy)butan-2-yl 2-methylbutane-2-sulfonate
CID 89439372
CID 173432224
CID 173432224
1,1-diethoxyethyl(ethoxy)phosphinic acid
CID 150387387
2-(trifluoromethylsulfonyloxy)propan-2-ylphosphonic acid
CID 19427720
azane;bis(ethyl dihydrogen phosphate)
CID 174611775
diethyl hydrogen phosphate;scandium
CID 54607585
alumane;tris(ethyl dihydrogen phosphate)
CID 173189565
copper;diethyl hydrogen phosphate
CID 174593393

Frequently Asked Questions

What is the IUPAC name of 2-ethoxysulfonylbutan-2-ylphosphonic acid?
The IUPAC name of 2-ethoxysulfonylbutan-2-ylphosphonic acid (CID 90352982) is 2-ethoxysulfonylbutan-2-ylphosphonic acid.
What is the SMILES notation for 2-ethoxysulfonylbutan-2-ylphosphonic acid?
The canonical SMILES for 2-ethoxysulfonylbutan-2-ylphosphonic acid is CCOS(=O)(=O)C(C)(CC)P(=O)(O)O.
What is the InChIKey of 2-ethoxysulfonylbutan-2-ylphosphonic acid?
The InChIKey is LGGSPKSNAXKYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15O6PS/c1-4-6(3,13(7,8)9)14(10,11)12-5-2/h4-5H2,1-3H3,(H2,7,8,9).
What are the key properties of 2-ethoxysulfonylbutan-2-ylphosphonic acid?
2-ethoxysulfonylbutan-2-ylphosphonic acid has a molecular weight of 246.22 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxysulfonylbutan-2-ylphosphonic acid is sourced from PubChem (CID 90352982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).