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

C23H43NO3S — CID 174445613

IUPACazane;2,3,5,6-tetrabutyl-4-methylbenzenesulfonic acid
SMILESCCCCc1c(C)c(CCCC)c(CCCC)c(S(=O)(=O)O)c1CCCC.N
InChIInChI=1S/C23H40O3S.H3N/c1-6-10-14-19-18(5)20(15-11-7-2)22(17-13-9-4)23(27(24,25)26)21(19)16-12-8-3;/h6-17H2,1-5H3,(H,24,25,26);1H3
InChIKeyBHJDZHMWRHNSEG-UHFFFAOYSA-N
MW413.67 g/mol
LogP6.77
Rot. Bonds13

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

azane;2,3,5,6-tetrabutyl-4-methylbenzenesulfonic acid (PubChem CID 174445613) has the molecular formula C23H43NO3S and a molecular weight of 413.67 g/mol. Its IUPAC name is azane;2,3,5,6-tetrabutyl-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Nameazane;2,3,5,6-tetrabutyl-4-methylbenzenesulfonic acid
PubChem CID174445613
Molecular FormulaC23H43NO3S
Molecular Weight413.67 g/mol
Exact Mass413.30
IUPAC Nameazane;2,3,5,6-tetrabutyl-4-methylbenzenesulfonic acid
SMILESCCCCc1c(C)c(CCCC)c(CCCC)c(S(=O)(=O)O)c1CCCC.N
InChIInChI=1S/C23H40O3S.H3N/c1-6-10-14-19-18(5)20(15-11-7-2)22(17-13-9-4)23(27(24,25)26)21(19)16-12-8-3;/h6-17H2,1-5H3,(H,24,25,26);1H3
InChIKeyBHJDZHMWRHNSEG-UHFFFAOYSA-N
XLogP6.77
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.67
LogP ≤ 56.77
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-tetrabutyl-4-methylbenzenesulfonic acid?
The IUPAC name of azane;2,3,5,6-tetrabutyl-4-methylbenzenesulfonic acid (CID 174445613) is azane;2,3,5,6-tetrabutyl-4-methylbenzenesulfonic acid.
What is the SMILES notation for azane;2,3,5,6-tetrabutyl-4-methylbenzenesulfonic acid?
The canonical SMILES for azane;2,3,5,6-tetrabutyl-4-methylbenzenesulfonic acid is CCCCc1c(C)c(CCCC)c(CCCC)c(S(=O)(=O)O)c1CCCC.N.
What is the InChIKey of azane;2,3,5,6-tetrabutyl-4-methylbenzenesulfonic acid?
The InChIKey is BHJDZHMWRHNSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3S.H3N/c1-6-10-14-19-18(5)20(15-11-7-2)22(17-13-9-4)23(27(24,25)26)21(19)16-12-8-3;/h6-17H2,1-5H3,(H,24,25,26);1H3.
What are the key properties of azane;2,3,5,6-tetrabutyl-4-methylbenzenesulfonic acid?
azane;2,3,5,6-tetrabutyl-4-methylbenzenesulfonic acid has a molecular weight of 413.67 g/mol, XLogP of 6.77, 13 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-tetrabutyl-4-methylbenzenesulfonic acid is sourced from PubChem (CID 174445613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).