2-aminoethanol;4-methylbenzenesulfonic acid

C9H15NO4S — CID 6454850

IUPAC2-aminoethanol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCO
InChIInChI=1S/C7H8O3S.C2H7NO/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4/h2-5H,1H3,(H,8,9,10);4H,1-3H2
InChIKeyVWFHDFPMMGRHGN-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.18
Rot. Bonds2

About 2-aminoethanol;4-methylbenzenesulfonic acid

2-aminoethanol;4-methylbenzenesulfonic acid (PubChem CID 6454850) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-aminoethanol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-aminoethanol;4-methylbenzenesulfonic acid
PubChem CID6454850
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-aminoethanol;4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1.NCCO
InChIInChI=1S/C7H8O3S.C2H7NO/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4/h2-5H,1H3,(H,8,9,10);4H,1-3H2
InChIKeyVWFHDFPMMGRHGN-UHFFFAOYSA-N
XLogP0.18
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-aminoethanol;4-methylbenzenesulfonic acid?
The IUPAC name of 2-aminoethanol;4-methylbenzenesulfonic acid (CID 6454850) is 2-aminoethanol;4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-aminoethanol;4-methylbenzenesulfonic acid?
The canonical SMILES for 2-aminoethanol;4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1.NCCO.
What is the InChIKey of 2-aminoethanol;4-methylbenzenesulfonic acid?
The InChIKey is VWFHDFPMMGRHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C2H7NO/c1-6-2-4-7(5-3-6)11(8,9)10;3-1-2-4/h2-5H,1H3,(H,8,9,10);4H,1-3H2.
What are the key properties of 2-aminoethanol;4-methylbenzenesulfonic acid?
2-aminoethanol;4-methylbenzenesulfonic acid has a molecular weight of 233.29 g/mol, XLogP of 0.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 6454850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).