3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid

C13H21NO7S2 — CID 174859070

IUPAC3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid
SMILESCC(O)C(C)(C(N)=O)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H13NO4S/c1-6-2-4-7(5-3-6)11(8,9)10;1-4(8)6(2,5(7)9)12(3,10)11/h2-5H,1H3,(H,8,9,10);4,8H,1-3H3,(H2,7,9)
InChIKeyABOQFQFCVLRWAV-UHFFFAOYSA-N
MW367.45 g/mol
LogP-0.10
Rot. Bonds4

About 3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid

3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid (PubChem CID 174859070) has the molecular formula C13H21NO7S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid
PubChem CID174859070
Molecular FormulaC13H21NO7S2
Molecular Weight367.45 g/mol
Exact Mass367.08
IUPAC Name3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid
SMILESCC(O)C(C)(C(N)=O)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C6H13NO4S/c1-6-2-4-7(5-3-6)11(8,9)10;1-4(8)6(2,5(7)9)12(3,10)11/h2-5H,1H3,(H,8,9,10);4,8H,1-3H3,(H2,7,9)
InChIKeyABOQFQFCVLRWAV-UHFFFAOYSA-N
XLogP-0.10
TPSA151.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid?
The IUPAC name of 3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid (CID 174859070) is 3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid.
What is the SMILES notation for 3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid?
The canonical SMILES for 3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid is CC(O)C(C)(C(N)=O)S(C)(=O)=O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid?
The InChIKey is ABOQFQFCVLRWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C6H13NO4S/c1-6-2-4-7(5-3-6)11(8,9)10;1-4(8)6(2,5(7)9)12(3,10)11/h2-5H,1H3,(H,8,9,10);4,8H,1-3H3,(H2,7,9).
What are the key properties of 3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid?
3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid has a molecular weight of 367.45 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-2-methylsulfonylbutanamide;4-methylbenzenesulfonic acid is sourced from PubChem (CID 174859070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).