azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid

C15H27NO3S — CID 173448349

IUPACazane;2,3,4-tri(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1ccc(S(=O)(=O)O)c(C(C)C)c1C(C)C.N
InChIInChI=1S/C15H24O3S.H3N/c1-9(2)12-7-8-13(19(16,17)18)15(11(5)6)14(12)10(3)4;/h7-11H,1-6H3,(H,16,17,18);1H3
InChIKeyDBFBDRFBLSZPIR-UHFFFAOYSA-N
MW301.45 g/mol
LogP4.47
Rot. Bonds4

About azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid

azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid (PubChem CID 173448349) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid.

Molecular Properties

Compound Nameazane;2,3,4-tri(propan-2-yl)benzenesulfonic acid
PubChem CID173448349
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Nameazane;2,3,4-tri(propan-2-yl)benzenesulfonic acid
SMILESCC(C)c1ccc(S(=O)(=O)O)c(C(C)C)c1C(C)C.N
InChIInChI=1S/C15H24O3S.H3N/c1-9(2)12-7-8-13(19(16,17)18)15(11(5)6)14(12)10(3)4;/h7-11H,1-6H3,(H,16,17,18);1H3
InChIKeyDBFBDRFBLSZPIR-UHFFFAOYSA-N
XLogP4.47
TPSA89.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.47
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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Related Compounds

3-phenyl-2,4-di(propan-2-yl)benzenesulfonic acid
CID 175728387
3-amino-2-propan-2-ylbenzenesulfonic acid
CID 126686615
7-propan-2-yl-1-benzofuran-4-sulfonic acid
CID 156647963
3-propan-2-ylbenzene-1,2-disulfonic acid
CID 21149752
1-nitro-3-[2,3,4-tri(propan-2-yl)phenyl]sulfonyl-1,2,4-triazole
CID 21462464
2-methyl-3,4,5,6-tetra(propan-2-yl)naphthalene-1-sulfonic acid
CID 20509039
5-tert-butylsulfonyl-2-propan-2-ylbenzenesulfonic acid
CID 167263436
1-chlorosulfonyloxy-2,3,4-tri(propan-2-yl)benzene
CID 57110357
2-propan-2-ylbenzenesulfonic acid;toluene
CID 159050297
1-methyl-2,3,4-tri(propan-2-yl)benzene
CID 22369929
3-dodecyl-2-hydroxy-4-propan-2-ylbenzenesulfonic acid
CID 20518048
2,6-di(propan-2-yl)benzenesulfonic acid
CID 18935127

Frequently Asked Questions

What is the IUPAC name of azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid?
The IUPAC name of azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid (CID 173448349) is azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid.
What is the SMILES notation for azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid?
The canonical SMILES for azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid is CC(C)c1ccc(S(=O)(=O)O)c(C(C)C)c1C(C)C.N.
What is the InChIKey of azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid?
The InChIKey is DBFBDRFBLSZPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S.H3N/c1-9(2)12-7-8-13(19(16,17)18)15(11(5)6)14(12)10(3)4;/h7-11H,1-6H3,(H,16,17,18);1H3.
What are the key properties of azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid?
azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid has a molecular weight of 301.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2,3,4-tri(propan-2-yl)benzenesulfonic acid is sourced from PubChem (CID 173448349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).