5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride

C11H17Cl3NO5PS — CID 161291198

IUPAC5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride
SMILESC.CC(=O)Nc1cc(S(=O)(=O)O)c(C)cc1C.O=P(Cl)(Cl)Cl
InChIInChI=1S/C10H13NO4S.CH4.Cl3OP/c1-6-4-7(2)10(16(13,14)15)5-9(6)11-8(3)12;;1-5(2,3)4/h4-5H,1-3H3,(H,11,12)(H,13,14,15);1H4;
InChIKeyVGJDCVXOZMBWCG-UHFFFAOYSA-N
MW412.66 g/mol
LogP4.96
Rot. Bonds2

About 5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride

5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride (PubChem CID 161291198) has the molecular formula C11H17Cl3NO5PS and a molecular weight of 412.66 g/mol. Its IUPAC name is 5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride.

Molecular Properties

Compound Name5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride
PubChem CID161291198
Molecular FormulaC11H17Cl3NO5PS
Molecular Weight412.66 g/mol
Exact Mass410.96
IUPAC Name5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride
SMILESC.CC(=O)Nc1cc(S(=O)(=O)O)c(C)cc1C.O=P(Cl)(Cl)Cl
InChIInChI=1S/C10H13NO4S.CH4.Cl3OP/c1-6-4-7(2)10(16(13,14)15)5-9(6)11-8(3)12;;1-5(2,3)4/h4-5H,1-3H3,(H,11,12)(H,13,14,15);1H4;
InChIKeyVGJDCVXOZMBWCG-UHFFFAOYSA-N
XLogP4.96
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride?
The IUPAC name of 5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride (CID 161291198) is 5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride.
What is the SMILES notation for 5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride?
The canonical SMILES for 5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride is C.CC(=O)Nc1cc(S(=O)(=O)O)c(C)cc1C.O=P(Cl)(Cl)Cl.
What is the InChIKey of 5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride?
The InChIKey is VGJDCVXOZMBWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S.CH4.Cl3OP/c1-6-4-7(2)10(16(13,14)15)5-9(6)11-8(3)12;;1-5(2,3)4/h4-5H,1-3H3,(H,11,12)(H,13,14,15);1H4;.
What are the key properties of 5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride?
5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride has a molecular weight of 412.66 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2,4-dimethylbenzenesulfonic acid;methane;phosphoryl trichloride is sourced from PubChem (CID 161291198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).