[4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate

C8H17NO6S2 — CID 87305055

IUPAC[4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate
SMILESCC(C)S(=O)(=O)NC1COCC1OS(C)(=O)=O
InChIInChI=1S/C8H17NO6S2/c1-6(2)17(12,13)9-7-4-14-5-8(7)15-16(3,10)11/h6-9H,4-5H2,1-3H3
InChIKeyBAOGLMWHCJMVMI-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.94
Rot. Bonds5

About [4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate

[4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate (PubChem CID 87305055) has the molecular formula C8H17NO6S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate
PubChem CID87305055
Molecular FormulaC8H17NO6S2
Molecular Weight287.36 g/mol
Exact Mass287.05
IUPAC Name[4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate
SMILESCC(C)S(=O)(=O)NC1COCC1OS(C)(=O)=O
InChIInChI=1S/C8H17NO6S2/c1-6(2)17(12,13)9-7-4-14-5-8(7)15-16(3,10)11/h6-9H,4-5H2,1-3H3
InChIKeyBAOGLMWHCJMVMI-UHFFFAOYSA-N
XLogP-0.94
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate?
The IUPAC name of [4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate (CID 87305055) is [4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate.
What is the SMILES notation for [4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate?
The canonical SMILES for [4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate is CC(C)S(=O)(=O)NC1COCC1OS(C)(=O)=O.
What is the InChIKey of [4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate?
The InChIKey is BAOGLMWHCJMVMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO6S2/c1-6(2)17(12,13)9-7-4-14-5-8(7)15-16(3,10)11/h6-9H,4-5H2,1-3H3.
What are the key properties of [4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate?
[4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate has a molecular weight of 287.36 g/mol, XLogP of -0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(propan-2-ylsulfonylamino)oxolan-3-yl] methanesulfonate is sourced from PubChem (CID 87305055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).