3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid

C7H15F2NO3S — CID 58691940

IUPAC3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESCC(C)(C)NCC(F)(F)CS(=O)(=O)O
InChIInChI=1S/C7H15F2NO3S/c1-6(2,3)10-4-7(8,9)5-14(11,12)13/h10H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyOOZFFZGUZJXFHY-UHFFFAOYSA-N
MW231.26 g/mol
LogP0.90
Rot. Bonds4

About 3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid

3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid (PubChem CID 58691940) has the molecular formula C7H15F2NO3S and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid
PubChem CID58691940
Molecular FormulaC7H15F2NO3S
Molecular Weight231.26 g/mol
Exact Mass231.07
IUPAC Name3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid
SMILESCC(C)(C)NCC(F)(F)CS(=O)(=O)O
InChIInChI=1S/C7H15F2NO3S/c1-6(2,3)10-4-7(8,9)5-14(11,12)13/h10H,4-5H2,1-3H3,(H,11,12,13)
InChIKeyOOZFFZGUZJXFHY-UHFFFAOYSA-N
XLogP0.90
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.90
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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Related Compounds

(2S)-3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid
CID 11608192
3-(Cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid
CID 11673062
3-[(2,2,2-Trifluoroethyl)amino]-1-propanesulfonic acid
CID 11708359
3-(Tert-butylamino)-2,2-difluoropropane-1-sulfinic acid
CID 58691877
3-(Tert-butylamino)-1,1-difluoropropane-1-sulfinic acid
CID 58691903
3-(Tert-butylamino)-2-fluoropropane-1-sulfinic acid
CID 58691911
(2R)-3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid
CID 58691943
3-(Cyclopropylamino)-2,2-difluoropropane-1-sulfonic acid
CID 58691990
(2R)-3-(tert-butylamino)-2-fluoropropane-1-sulfinic acid
CID 58692004
3-(Tert-butylamino)-1,1-difluoropropane-1-sulfonic acid
CID 58692005
3-(Tert-butylamino)-2-fluoropropane-1-sulfonic acid
CID 58692024
3-(Cyclopropylamino)-2,2-difluoropropane-1-sulfinic acid
CID 58692025

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid?
The IUPAC name of 3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid (CID 58691940) is 3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid is CC(C)(C)NCC(F)(F)CS(=O)(=O)O.
What is the InChIKey of 3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid?
The InChIKey is OOZFFZGUZJXFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F2NO3S/c1-6(2,3)10-4-7(8,9)5-14(11,12)13/h10H,4-5H2,1-3H3,(H,11,12,13).
What are the key properties of 3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid?
3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid has a molecular weight of 231.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-2,2-difluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).