acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid

C10H15NO6S2 — CID 174526101

IUPACacetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid
SMILESCC(N)=O.Cc1ccc(S(=O)(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C8H10O5S2.C2H5NO/c1-6-3-4-7(15(11,12)13)5-8(6)14(2,9)10;1-2(3)4/h3-5H,1-2H3,(H,11,12,13);1H3,(H2,3,4)
InChIKeyUHYHABDEBXZEES-UHFFFAOYSA-N
MW309.37 g/mol
LogP0.14
Rot. Bonds2

About acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid

acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid (PubChem CID 174526101) has the molecular formula C10H15NO6S2 and a molecular weight of 309.37 g/mol. Its IUPAC name is acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid.

Molecular Properties

Compound Nameacetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid
PubChem CID174526101
Molecular FormulaC10H15NO6S2
Molecular Weight309.37 g/mol
Exact Mass309.03
IUPAC Nameacetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid
SMILESCC(N)=O.Cc1ccc(S(=O)(=O)O)cc1S(C)(=O)=O
InChIInChI=1S/C8H10O5S2.C2H5NO/c1-6-3-4-7(15(11,12)13)5-8(6)14(2,9)10;1-2(3)4/h3-5H,1-2H3,(H,11,12,13);1H3,(H2,3,4)
InChIKeyUHYHABDEBXZEES-UHFFFAOYSA-N
XLogP0.14
TPSA131.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 50.14
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 acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid?
The IUPAC name of acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid (CID 174526101) is acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid.
What is the SMILES notation for acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid?
The canonical SMILES for acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid is CC(N)=O.Cc1ccc(S(=O)(=O)O)cc1S(C)(=O)=O.
What is the InChIKey of acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid?
The InChIKey is UHYHABDEBXZEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5S2.C2H5NO/c1-6-3-4-7(15(11,12)13)5-8(6)14(2,9)10;1-2(3)4/h3-5H,1-2H3,(H,11,12,13);1H3,(H2,3,4).
What are the key properties of acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid?
acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid has a molecular weight of 309.37 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;4-methyl-3-methylsulfonylbenzenesulfonic acid is sourced from PubChem (CID 174526101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).