azane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid

C15H27NO3S — CID 174374604

IUPACazane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid
SMILESCCc1c(C)c(CC)c(CC)c(S(=O)(=O)O)c1CC.N
InChIInChI=1S/C15H24O3S.H3N/c1-6-11-10(5)12(7-2)14(9-4)15(13(11)8-3)19(16,17)18;/h6-9H2,1-5H3,(H,16,17,18);1H3
InChIKeyDMTQPWVSUNXZSK-UHFFFAOYSA-N
MW301.45 g/mol
LogP3.65
Rot. Bonds5

About azane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid

azane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid (PubChem CID 174374604) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is azane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameazane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid
PubChem CID174374604
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Nameazane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid
SMILESCCc1c(C)c(CC)c(CC)c(S(=O)(=O)O)c1CC.N
InChIInChI=1S/C15H24O3S.H3N/c1-6-11-10(5)12(7-2)14(9-4)15(13(11)8-3)19(16,17)18;/h6-9H2,1-5H3,(H,16,17,18);1H3
InChIKeyDMTQPWVSUNXZSK-UHFFFAOYSA-N
XLogP3.65
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 53.65
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;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid?
The IUPAC name of azane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid (CID 174374604) is azane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid.
What is the SMILES notation for azane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid?
The canonical SMILES for azane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid is CCc1c(C)c(CC)c(CC)c(S(=O)(=O)O)c1CC.N.
What is the InChIKey of azane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid?
The InChIKey is DMTQPWVSUNXZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S.H3N/c1-6-11-10(5)12(7-2)14(9-4)15(13(11)8-3)19(16,17)18;/h6-9H2,1-5H3,(H,16,17,18);1H3.
What are the key properties of azane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid?
azane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid has a molecular weight of 301.45 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3,5,6-tetraethyl-4-methylbenzenesulfonic acid is sourced from PubChem (CID 174374604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).