2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate

C10H13FNO3S- — CID 22936757

IUPAC2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.NC1CC1F
InChIInChI=1S/C7H8O3S.C3H6FN/c1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-3(2)5/h2-5H,1H3,(H,8,9,10);2-3H,1,5H2/p-1
InChIKeyXUWZMHVPMZXIRU-UHFFFAOYSA-M
MW246.28 g/mol
LogP0.95
Rot. Bonds1

About 2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate

2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate (PubChem CID 22936757) has the molecular formula C10H13FNO3S- and a molecular weight of 246.28 g/mol. Its IUPAC name is 2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate
PubChem CID22936757
Molecular FormulaC10H13FNO3S-
Molecular Weight246.28 g/mol
Exact Mass246.06
IUPAC Name2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])cc1.NC1CC1F
InChIInChI=1S/C7H8O3S.C3H6FN/c1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-3(2)5/h2-5H,1H3,(H,8,9,10);2-3H,1,5H2/p-1
InChIKeyXUWZMHVPMZXIRU-UHFFFAOYSA-M
XLogP0.95
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
sodium;deuterated water;4-methylbenzenesulfonate
CID 121303478
N-[(1S,2S)-2-fluorocyclopropyl]-4-methylbenzenesulfonamide
CID 7154370
bis(4-methylbenzoyl)iodanium;4-methylbenzenesulfonate
CID 22630629
4-methylbenzenesulfonate;2,2,2-trifluoroethanol
CID 131722453
sodium;2-aminoethanethiol;4-methylbenzenesulfonate
CID 175141667
2,6-dimethylmorpholin-4-ium;4-methylbenzenesulfonate
CID 142626993

Frequently Asked Questions

What is the IUPAC name of 2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate?
The IUPAC name of 2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate (CID 22936757) is 2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate.
What is the SMILES notation for 2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate?
The canonical SMILES for 2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)[O-])cc1.NC1CC1F.
What is the InChIKey of 2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate?
The InChIKey is XUWZMHVPMZXIRU-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3S.C3H6FN/c1-6-2-4-7(5-3-6)11(8,9)10;4-2-1-3(2)5/h2-5H,1H3,(H,8,9,10);2-3H,1,5H2/p-1.
What are the key properties of 2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate?
2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate has a molecular weight of 246.28 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorocyclopropan-1-amine;4-methylbenzenesulfonate is sourced from PubChem (CID 22936757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).