methanesulfonic acid;1-phenylpropan-2-amine

C13H29NO12S4 — CID 173025540

IUPACmethanesulfonic acid;1-phenylpropan-2-amine
SMILESCC(N)Cc1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C9H13N.4CH4O3S/c1-8(10)7-9-5-3-2-4-6-9;4*1-5(2,3)4/h2-6,8H,7,10H2,1H3;4*1H3,(H,2,3,4)
InChIKeyFGFVOBKAHLMLHZ-UHFFFAOYSA-N
MW519.64 g/mol
LogP-0.41
Rot. Bonds2

About methanesulfonic acid;1-phenylpropan-2-amine

methanesulfonic acid;1-phenylpropan-2-amine (PubChem CID 173025540) has the molecular formula C13H29NO12S4 and a molecular weight of 519.64 g/mol. Its IUPAC name is methanesulfonic acid;1-phenylpropan-2-amine.

Molecular Properties

Compound Namemethanesulfonic acid;1-phenylpropan-2-amine
PubChem CID173025540
Molecular FormulaC13H29NO12S4
Molecular Weight519.64 g/mol
Exact Mass519.06
IUPAC Namemethanesulfonic acid;1-phenylpropan-2-amine
SMILESCC(N)Cc1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O
InChIInChI=1S/C9H13N.4CH4O3S/c1-8(10)7-9-5-3-2-4-6-9;4*1-5(2,3)4/h2-6,8H,7,10H2,1H3;4*1H3,(H,2,3,4)
InChIKeyFGFVOBKAHLMLHZ-UHFFFAOYSA-N
XLogP-0.41
TPSA243.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 5-0.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

methanesulfonic acid;(2S)-1-phenylpropan-2-amine
CID 87182702
λ2-plumbane;bis((2S)-1-phenylpropan-2-amine);sulfuric acid
CID 173242520
λ2-plumbane;1-phenylpropan-2-amine
CID 174896483
azane;1-phenylpropan-2-amine
CID 67350534
(2R)-1-phenylpropan-2-amine;phosphoric acid
CID 76961595
potassium;1-phenylpropan-2-amine;iodide
CID 70390373
tris(2-aminoacetic acid);1-phenylpropan-2-amine
CID 66730614
deuterio (2S)-2,6-diaminohexanoate;methanesulfonic acid;1-phenylpropan-2-amine
CID 172706210
(2S)-2-amino-3-hydroxypropanoic acid;1-phenylpropan-2-amine
CID 66730568
1-amino-2-phenylethanethiol;1-phenylpropan-2-amine
CID 160760295
2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287725
(2S)-2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287274

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;1-phenylpropan-2-amine?
The IUPAC name of methanesulfonic acid;1-phenylpropan-2-amine (CID 173025540) is methanesulfonic acid;1-phenylpropan-2-amine.
What is the SMILES notation for methanesulfonic acid;1-phenylpropan-2-amine?
The canonical SMILES for methanesulfonic acid;1-phenylpropan-2-amine is CC(N)Cc1ccccc1.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;1-phenylpropan-2-amine?
The InChIKey is FGFVOBKAHLMLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.4CH4O3S/c1-8(10)7-9-5-3-2-4-6-9;4*1-5(2,3)4/h2-6,8H,7,10H2,1H3;4*1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;1-phenylpropan-2-amine?
methanesulfonic acid;1-phenylpropan-2-amine has a molecular weight of 519.64 g/mol, XLogP of -0.41, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;1-phenylpropan-2-amine is sourced from PubChem (CID 173025540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).