1-fluoropropan-2-yl ethanesulfonate

C5H11FO3S — CID 87625516

IUPAC1-fluoropropan-2-yl ethanesulfonate
SMILESCCS(=O)(=O)OC(C)CF
InChIInChI=1S/C5H11FO3S/c1-3-10(7,8)9-5(2)4-6/h5H,3-4H2,1-2H3
InChIKeyMSEVSTGVCFNBKF-UHFFFAOYSA-N
MW170.20 g/mol
LogP0.71
Rot. Bonds4

About 1-fluoropropan-2-yl ethanesulfonate

1-fluoropropan-2-yl ethanesulfonate (PubChem CID 87625516) has the molecular formula C5H11FO3S and a molecular weight of 170.20 g/mol. Its IUPAC name is 1-fluoropropan-2-yl ethanesulfonate.

Molecular Properties

Compound Name1-fluoropropan-2-yl ethanesulfonate
PubChem CID87625516
Molecular FormulaC5H11FO3S
Molecular Weight170.20 g/mol
Exact Mass170.04
IUPAC Name1-fluoropropan-2-yl ethanesulfonate
SMILESCCS(=O)(=O)OC(C)CF
InChIInChI=1S/C5H11FO3S/c1-3-10(7,8)9-5(2)4-6/h5H,3-4H2,1-2H3
InChIKeyMSEVSTGVCFNBKF-UHFFFAOYSA-N
XLogP0.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.20
LogP ≤ 50.71
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-fluoropropan-2-yl ethanesulfonate?
The IUPAC name of 1-fluoropropan-2-yl ethanesulfonate (CID 87625516) is 1-fluoropropan-2-yl ethanesulfonate.
What is the SMILES notation for 1-fluoropropan-2-yl ethanesulfonate?
The canonical SMILES for 1-fluoropropan-2-yl ethanesulfonate is CCS(=O)(=O)OC(C)CF.
What is the InChIKey of 1-fluoropropan-2-yl ethanesulfonate?
The InChIKey is MSEVSTGVCFNBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11FO3S/c1-3-10(7,8)9-5(2)4-6/h5H,3-4H2,1-2H3.
What are the key properties of 1-fluoropropan-2-yl ethanesulfonate?
1-fluoropropan-2-yl ethanesulfonate has a molecular weight of 170.20 g/mol, XLogP of 0.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropropan-2-yl ethanesulfonate is sourced from PubChem (CID 87625516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).