azane;2,3,4,5,6-pentamethylbenzenesulfonic acid

C11H19NO3S — CID 173374764

IUPACazane;2,3,4,5,6-pentamethylbenzenesulfonic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)O)c(C)c1C.N
InChIInChI=1S/C11H16O3S.H3N/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3;/h1-5H3,(H,12,13,14);1H3
InChIKeyOSBLHYKNUWHMFQ-UHFFFAOYSA-N
MW245.34 g/mol
LogP2.64
Rot. Bonds1

About azane;2,3,4,5,6-pentamethylbenzenesulfonic acid

azane;2,3,4,5,6-pentamethylbenzenesulfonic acid (PubChem CID 173374764) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is azane;2,3,4,5,6-pentamethylbenzenesulfonic acid.

Molecular Properties

Compound Nameazane;2,3,4,5,6-pentamethylbenzenesulfonic acid
PubChem CID173374764
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Nameazane;2,3,4,5,6-pentamethylbenzenesulfonic acid
SMILESCc1c(C)c(C)c(S(=O)(=O)O)c(C)c1C.N
InChIInChI=1S/C11H16O3S.H3N/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3;/h1-5H3,(H,12,13,14);1H3
InChIKeyOSBLHYKNUWHMFQ-UHFFFAOYSA-N
XLogP2.64
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 azane;2,3,4,5,6-pentamethylbenzenesulfonic acid?
The IUPAC name of azane;2,3,4,5,6-pentamethylbenzenesulfonic acid (CID 173374764) is azane;2,3,4,5,6-pentamethylbenzenesulfonic acid.
What is the SMILES notation for azane;2,3,4,5,6-pentamethylbenzenesulfonic acid?
The canonical SMILES for azane;2,3,4,5,6-pentamethylbenzenesulfonic acid is Cc1c(C)c(C)c(S(=O)(=O)O)c(C)c1C.N.
What is the InChIKey of azane;2,3,4,5,6-pentamethylbenzenesulfonic acid?
The InChIKey is OSBLHYKNUWHMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3S.H3N/c1-6-7(2)9(4)11(15(12,13)14)10(5)8(6)3;/h1-5H3,(H,12,13,14);1H3.
What are the key properties of azane;2,3,4,5,6-pentamethylbenzenesulfonic acid?
azane;2,3,4,5,6-pentamethylbenzenesulfonic acid has a molecular weight of 245.34 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3,4,5,6-pentamethylbenzenesulfonic acid is sourced from PubChem (CID 173374764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).