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

C7H14FNO3S — CID 58691995

IUPAC3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(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)
InChIKeyXZTMGDQJWYFPQD-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.21
Rot. Bonds6

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

3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid (PubChem CID 58691995) has the molecular formula C7H14FNO3S and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
PubChem CID58691995
Molecular FormulaC7H14FNO3S
Molecular Weight211.26 g/mol
Exact Mass211.07
IUPAC Name3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
SMILESO=S(=O)(O)CC(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)
InChIKeyXZTMGDQJWYFPQD-UHFFFAOYSA-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'}

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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
(2S)-3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid
CID 58691948
3-(Cyclopropylamino)-2-fluoropropane-1-sulfinic acid
CID 58691983
3-(Cyclopropylamino)-2,2-difluoropropane-1-sulfonic acid
CID 58691990
3-(Cyclopropylmethylamino)-2,2-difluoropropane-1-sulfinic acid
CID 58692047

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid?
The IUPAC name of 3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid (CID 58691995) is 3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid?
The canonical SMILES for 3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid is O=S(=O)(O)CC(F)CNCC1CC1.
What is the InChIKey of 3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid?
The InChIKey is XZTMGDQJWYFPQD-UHFFFAOYSA-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).
What are the key properties of 3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid?
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 3-(cyclopropylmethylamino)-2-fluoropropane-1-sulfonic acid is sourced from PubChem (CID 58691995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).