2-fluoropropan-2-yl hydrogen sulfite

C3H7FO3S — CID 87625431

IUPAC2-fluoropropan-2-yl hydrogen sulfite
SMILESCC(C)(F)OS(=O)O
InChIInChI=1S/C3H7FO3S/c1-3(2,4)7-8(5)6/h1-2H3,(H,5,6)
InChIKeyKZCKKMDVMRBDMI-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.85
Rot. Bonds2

About 2-fluoropropan-2-yl hydrogen sulfite

2-fluoropropan-2-yl hydrogen sulfite (PubChem CID 87625431) has the molecular formula C3H7FO3S and a molecular weight of 142.15 g/mol. Its IUPAC name is 2-fluoropropan-2-yl hydrogen sulfite.

Molecular Properties

Compound Name2-fluoropropan-2-yl hydrogen sulfite
PubChem CID87625431
Molecular FormulaC3H7FO3S
Molecular Weight142.15 g/mol
Exact Mass142.01
IUPAC Name2-fluoropropan-2-yl hydrogen sulfite
SMILESCC(C)(F)OS(=O)O
InChIInChI=1S/C3H7FO3S/c1-3(2,4)7-8(5)6/h1-2H3,(H,5,6)
InChIKeyKZCKKMDVMRBDMI-UHFFFAOYSA-N
XLogP0.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoropropan-2-yl hydrogen sulfite?
The IUPAC name of 2-fluoropropan-2-yl hydrogen sulfite (CID 87625431) is 2-fluoropropan-2-yl hydrogen sulfite.
What is the SMILES notation for 2-fluoropropan-2-yl hydrogen sulfite?
The canonical SMILES for 2-fluoropropan-2-yl hydrogen sulfite is CC(C)(F)OS(=O)O.
What is the InChIKey of 2-fluoropropan-2-yl hydrogen sulfite?
The InChIKey is KZCKKMDVMRBDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7FO3S/c1-3(2,4)7-8(5)6/h1-2H3,(H,5,6).
What are the key properties of 2-fluoropropan-2-yl hydrogen sulfite?
2-fluoropropan-2-yl hydrogen sulfite has a molecular weight of 142.15 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoropropan-2-yl hydrogen sulfite is sourced from PubChem (CID 87625431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).