(1-fluoro-2-methylpropan-2-yl) ethanesulfonate

C6H13FO3S — CID 87624976

IUPAC(1-fluoro-2-methylpropan-2-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC(C)(C)CF
InChIInChI=1S/C6H13FO3S/c1-4-11(8,9)10-6(2,3)5-7/h4-5H2,1-3H3
InChIKeyVBIZVXNTBMAARB-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.10
Rot. Bonds4

About (1-fluoro-2-methylpropan-2-yl) ethanesulfonate

(1-fluoro-2-methylpropan-2-yl) ethanesulfonate (PubChem CID 87624976) has the molecular formula C6H13FO3S and a molecular weight of 184.23 g/mol. Its IUPAC name is (1-fluoro-2-methylpropan-2-yl) ethanesulfonate.

Molecular Properties

Compound Name(1-fluoro-2-methylpropan-2-yl) ethanesulfonate
PubChem CID87624976
Molecular FormulaC6H13FO3S
Molecular Weight184.23 g/mol
Exact Mass184.06
IUPAC Name(1-fluoro-2-methylpropan-2-yl) ethanesulfonate
SMILESCCS(=O)(=O)OC(C)(C)CF
InChIInChI=1S/C6H13FO3S/c1-4-11(8,9)10-6(2,3)5-7/h4-5H2,1-3H3
InChIKeyVBIZVXNTBMAARB-UHFFFAOYSA-N
XLogP1.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1-fluoro-2-methylpropan-2-yl) ethanesulfonate?
The IUPAC name of (1-fluoro-2-methylpropan-2-yl) ethanesulfonate (CID 87624976) is (1-fluoro-2-methylpropan-2-yl) ethanesulfonate.
What is the SMILES notation for (1-fluoro-2-methylpropan-2-yl) ethanesulfonate?
The canonical SMILES for (1-fluoro-2-methylpropan-2-yl) ethanesulfonate is CCS(=O)(=O)OC(C)(C)CF.
What is the InChIKey of (1-fluoro-2-methylpropan-2-yl) ethanesulfonate?
The InChIKey is VBIZVXNTBMAARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13FO3S/c1-4-11(8,9)10-6(2,3)5-7/h4-5H2,1-3H3.
What are the key properties of (1-fluoro-2-methylpropan-2-yl) ethanesulfonate?
(1-fluoro-2-methylpropan-2-yl) ethanesulfonate has a molecular weight of 184.23 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-fluoro-2-methylpropan-2-yl) ethanesulfonate is sourced from PubChem (CID 87624976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).