1-amino-1-benzylsulfonylethanol

C9H13NO3S — CID 154095200

IUPAC1-amino-1-benzylsulfonylethanol
SMILESCC(N)(O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C9H13NO3S/c1-9(10,11)14(12,13)7-8-5-3-2-4-6-8/h2-6,11H,7,10H2,1H3
InChIKeyULKCFAXHRKBGDZ-UHFFFAOYSA-N
MW215.27 g/mol
LogP0.23
Rot. Bonds3

About 1-amino-1-benzylsulfonylethanol

1-amino-1-benzylsulfonylethanol (PubChem CID 154095200) has the molecular formula C9H13NO3S and a molecular weight of 215.27 g/mol. Its IUPAC name is 1-amino-1-benzylsulfonylethanol.

Molecular Properties

Compound Name1-amino-1-benzylsulfonylethanol
PubChem CID154095200
Molecular FormulaC9H13NO3S
Molecular Weight215.27 g/mol
Exact Mass215.06
IUPAC Name1-amino-1-benzylsulfonylethanol
SMILESCC(N)(O)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C9H13NO3S/c1-9(10,11)14(12,13)7-8-5-3-2-4-6-8/h2-6,11H,7,10H2,1H3
InChIKeyULKCFAXHRKBGDZ-UHFFFAOYSA-N
XLogP0.23
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.27
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-1-benzylsulfonylethanol?
The IUPAC name of 1-amino-1-benzylsulfonylethanol (CID 154095200) is 1-amino-1-benzylsulfonylethanol.
What is the SMILES notation for 1-amino-1-benzylsulfonylethanol?
The canonical SMILES for 1-amino-1-benzylsulfonylethanol is CC(N)(O)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 1-amino-1-benzylsulfonylethanol?
The InChIKey is ULKCFAXHRKBGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3S/c1-9(10,11)14(12,13)7-8-5-3-2-4-6-8/h2-6,11H,7,10H2,1H3.
What are the key properties of 1-amino-1-benzylsulfonylethanol?
1-amino-1-benzylsulfonylethanol has a molecular weight of 215.27 g/mol, XLogP of 0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-benzylsulfonylethanol is sourced from PubChem (CID 154095200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).