methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C12H19NO5S2 — CID 88641424

IUPACmethanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCS(=O)(=O)O.CS(=O)(=O)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C11H15NO2S.CH4O3S/c1-15(13,14)11-3-2-9-4-6-12-7-5-10(9)8-11;1-5(2,3)4/h2-3,8,12H,4-7H2,1H3;1H3,(H,2,3,4)
InChIKeyVLPBCXBFXUDGPL-UHFFFAOYSA-N
MW321.42 g/mol
LogP0.28
Rot. Bonds1

About methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine

methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 88641424) has the molecular formula C12H19NO5S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Namemethanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID88641424
Molecular FormulaC12H19NO5S2
Molecular Weight321.42 g/mol
Exact Mass321.07
IUPAC Namemethanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCS(=O)(=O)O.CS(=O)(=O)c1ccc2c(c1)CCNCC2
InChIInChI=1S/C11H15NO2S.CH4O3S/c1-15(13,14)11-3-2-9-4-6-12-7-5-10(9)8-11;1-5(2,3)4/h2-3,8,12H,4-7H2,1H3;1H3,(H,2,3,4)
InChIKeyVLPBCXBFXUDGPL-UHFFFAOYSA-N
XLogP0.28
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 88641424) is methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is CS(=O)(=O)O.CS(=O)(=O)c1ccc2c(c1)CCNCC2.
What is the InChIKey of methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is VLPBCXBFXUDGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S.CH4O3S/c1-15(13,14)11-3-2-9-4-6-12-7-5-10(9)8-11;1-5(2,3)4/h2-3,8,12H,4-7H2,1H3;1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 321.42 g/mol, XLogP of 0.28, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 88641424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).