(2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid

C7H14FNO3S — CID 87845400

IUPAC(2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESC[C@](F)(CS(=O)(=O)O)NCC1CC1
InChIInChI=1S/C7H14FNO3S/c1-7(8,5-13(10,11)12)9-4-6-2-3-6/h6,9H,2-5H2,1H3,(H,10,11,12)/t7-/m1/s1
InChIKeyZZTGMYKBLLXHAU-SSDOTTSWSA-N
MW211.26 g/mol
LogP0.56
Rot. Bonds5

About (2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid

(2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 87845400) has the molecular formula C7H14FNO3S and a molecular weight of 211.26 g/mol. Its IUPAC name is (2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID87845400
Molecular FormulaC7H14FNO3S
Molecular Weight211.26 g/mol
Exact Mass211.07
IUPAC Name(2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESC[C@](F)(CS(=O)(=O)O)NCC1CC1
InChIInChI=1S/C7H14FNO3S/c1-7(8,5-13(10,11)12)9-4-6-2-3-6/h6,9H,2-5H2,1H3,(H,10,11,12)/t7-/m1/s1
InChIKeyZZTGMYKBLLXHAU-SSDOTTSWSA-N
XLogP0.56
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isobutyltaurine
CID 19922530
(2S)-3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid
CID 11608192
3-(Cyclopropylmethylamino)-2,2-difluoropropane-1-sulfonic acid
CID 11673062
(2S)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid
CID 58691865
3-(Cyclopropylmethylamino)-2-fluoropropane-1-sulfinic acid
CID 58691872
(2R)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691880
(2R)-3-(cyclopropylamino)-2-fluoropropane-1-sulfonic acid
CID 58691896
3-(Tert-butylamino)-2-fluoropropane-1-sulfinic acid
CID 58691911
3-(Cyclopropylamino)-2-fluoropropane-1-sulfonic acid
CID 58691912
3-(Tert-butylamino)-2,2-difluoropropane-1-sulfonic acid
CID 58691940
(2R)-3-(tert-butylamino)-2-fluoropropane-1-sulfonic acid
CID 58691943
(2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691948

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of (2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid (CID 87845400) is (2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for (2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for (2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid is C[C@](F)(CS(=O)(=O)O)NCC1CC1.
What is the InChIKey of (2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is ZZTGMYKBLLXHAU-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H14FNO3S/c1-7(8,5-13(10,11)12)9-4-6-2-3-6/h6,9H,2-5H2,1H3,(H,10,11,12)/t7-/m1/s1.
What are the key properties of (2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid?
(2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid has a molecular weight of 211.26 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 87845400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).