3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid

C7H16FNO3S — CID 58692024

IUPAC3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid
SMILESCC(C)(C)NCC(F)CS(=O)(=O)O
InChIInChI=1S/C7H16FNO3S/c1-7(2,3)9-4-6(8)5-13(10,11)12/h6,9H,4-5H2,1-3H3,(H,10,11,12)
InChIKeyREDWLFBWTLBUHN-UHFFFAOYSA-N
MW213.27 g/mol
LogP0.60
Rot. Bonds4

About 3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid

3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 58692024) has the molecular formula C7H16FNO3S and a molecular weight of 213.27 g/mol. Its IUPAC name is 3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID58692024
Molecular FormulaC7H16FNO3S
Molecular Weight213.27 g/mol
Exact Mass213.08
IUPAC Name3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid
SMILESCC(C)(C)NCC(F)CS(=O)(=O)O
InChIInChI=1S/C7H16FNO3S/c1-7(2,3)9-4-6(8)5-13(10,11)12/h6,9H,4-5H2,1-3H3,(H,10,11,12)
InChIKeyREDWLFBWTLBUHN-UHFFFAOYSA-N
XLogP0.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of 3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid (CID 58692024) is 3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid is CC(C)(C)NCC(F)CS(=O)(=O)O.
What is the InChIKey of 3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is REDWLFBWTLBUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16FNO3S/c1-7(2,3)9-4-6(8)5-13(10,11)12/h6,9H,4-5H2,1-3H3,(H,10,11,12).
What are the key properties of 3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid?
3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid has a molecular weight of 213.27 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 58692024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).