(2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid

C7H14FNO3S — CID 58691948

IUPAC(2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](F)CNCC1CC1
InChIInChI=1S/C7H14FNO3S/c8-7(5-13(10,11)12)4-9-3-6-1-2-6/h6-7,9H,1-5H2,(H,10,11,12)/t7-/m0/s1
InChIKeyXZTMGDQJWYFPQD-ZETCQYMHSA-N
MW211.26 g/mol
LogP0.21
Rot. Bonds6

About (2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid

(2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 58691948) has the molecular formula C7H14FNO3S and a molecular weight of 211.26 g/mol. Its IUPAC name is (2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name(2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID58691948
Molecular FormulaC7H14FNO3S
Molecular Weight211.26 g/mol
Exact Mass211.07
IUPAC Name(2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)C[C@@H](F)CNCC1CC1
InChIInChI=1S/C7H14FNO3S/c8-7(5-13(10,11)12)4-9-3-6-1-2-6/h6-7,9H,1-5H2,(H,10,11,12)/t7-/m0/s1
InChIKeyXZTMGDQJWYFPQD-ZETCQYMHSA-N
XLogP0.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethanethiol, 2-(cyclopropylmethyl)amino-, hydrogen sulfate (ester)
CID 119765
Isobutyltaurine
CID 19922530
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-(Cyclopropylamino)-2-fluoropropane-1-sulfonic acid
CID 58691912
3-(Cyclopropylamino)-2-fluoropropane-1-sulfinic acid
CID 58691983
3-(Cyclopropylamino)-2,2-difluoropropane-1-sulfonic acid
CID 58691990
3-(Cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691995
3-(Cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid
CID 58692047

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of (2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid (CID 58691948) is (2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for (2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for (2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid is O=S(=O)(O)C[C@@H](F)CNCC1CC1.
What is the InChIKey of (2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is XZTMGDQJWYFPQD-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H14FNO3S/c8-7(5-13(10,11)12)4-9-3-6-1-2-6/h6-7,9H,1-5H2,(H,10,11,12)/t7-/m0/s1.
What are the key properties of (2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid?
(2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid has a molecular weight of 211.26 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).