methanesulfonic acid;(2S)-1-phenylpropan-2-amine

C10H17NO3S — CID 87182702

IUPACmethanesulfonic acid;(2S)-1-phenylpropan-2-amine
SMILESCS(=O)(=O)O.C[C@H](N)Cc1ccccc1
InChIInChI=1S/C9H13N.CH4O3S/c1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2-6,8H,7,10H2,1H3;1H3,(H,2,3,4)/t8-;/m0./s1
InChIKeyMXNLPUKSUIQAGM-QRPNPIFTSA-N
MW231.32 g/mol
LogP1.08
Rot. Bonds2

About methanesulfonic acid;(2S)-1-phenylpropan-2-amine

methanesulfonic acid;(2S)-1-phenylpropan-2-amine (PubChem CID 87182702) has the molecular formula C10H17NO3S and a molecular weight of 231.32 g/mol. Its IUPAC name is methanesulfonic acid;(2S)-1-phenylpropan-2-amine.

Molecular Properties

Compound Namemethanesulfonic acid;(2S)-1-phenylpropan-2-amine
PubChem CID87182702
Molecular FormulaC10H17NO3S
Molecular Weight231.32 g/mol
Exact Mass231.09
IUPAC Namemethanesulfonic acid;(2S)-1-phenylpropan-2-amine
SMILESCS(=O)(=O)O.C[C@H](N)Cc1ccccc1
InChIInChI=1S/C9H13N.CH4O3S/c1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2-6,8H,7,10H2,1H3;1H3,(H,2,3,4)/t8-;/m0./s1
InChIKeyMXNLPUKSUIQAGM-QRPNPIFTSA-N
XLogP1.08
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.08
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

methanesulfonic acid;1-phenylpropan-2-amine
CID 173025540
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
(2S)-2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287274
2-amino-N-methylsulfonyl-3-phenylpropanamide
CID 103287725

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;(2S)-1-phenylpropan-2-amine?
The IUPAC name of methanesulfonic acid;(2S)-1-phenylpropan-2-amine (CID 87182702) is methanesulfonic acid;(2S)-1-phenylpropan-2-amine.
What is the SMILES notation for methanesulfonic acid;(2S)-1-phenylpropan-2-amine?
The canonical SMILES for methanesulfonic acid;(2S)-1-phenylpropan-2-amine is CS(=O)(=O)O.C[C@H](N)Cc1ccccc1.
What is the InChIKey of methanesulfonic acid;(2S)-1-phenylpropan-2-amine?
The InChIKey is MXNLPUKSUIQAGM-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H13N.CH4O3S/c1-8(10)7-9-5-3-2-4-6-9;1-5(2,3)4/h2-6,8H,7,10H2,1H3;1H3,(H,2,3,4)/t8-;/m0./s1.
What are the key properties of methanesulfonic acid;(2S)-1-phenylpropan-2-amine?
methanesulfonic acid;(2S)-1-phenylpropan-2-amine has a molecular weight of 231.32 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;(2S)-1-phenylpropan-2-amine is sourced from PubChem (CID 87182702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).