azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate

C15H27NO4S — CID 168869499

IUPACazanium 3,5-ditert-butyl-4-methoxybenzenesulfonate
SMILESCOc1c(C(C)(C)C)cc(S(=O)(=O)[O-])cc1C(C)(C)C.[NH4+]
InChIInChI=1S/C15H24O4S.H3N/c1-14(2,3)11-8-10(20(16,17)18)9-12(13(11)19-7)15(4,5)6;/h8-9H,1-7H3,(H,16,17,18);1H3
InChIKeyKNUQRRMVWQOPJT-UHFFFAOYSA-N
MW317.45 g/mol
LogP3.57
Rot. Bonds2

About azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate

azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate (PubChem CID 168869499) has the molecular formula C15H27NO4S and a molecular weight of 317.45 g/mol. Its IUPAC name is azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate.

Molecular Properties

Compound Nameazanium 3,5-ditert-butyl-4-methoxybenzenesulfonate
PubChem CID168869499
Molecular FormulaC15H27NO4S
Molecular Weight317.45 g/mol
Exact Mass317.17
IUPAC Nameazanium 3,5-ditert-butyl-4-methoxybenzenesulfonate
SMILESCOc1c(C(C)(C)C)cc(S(=O)(=O)[O-])cc1C(C)(C)C.[NH4+]
InChIInChI=1S/C15H24O4S.H3N/c1-14(2,3)11-8-10(20(16,17)18)9-12(13(11)19-7)15(4,5)6;/h8-9H,1-7H3,(H,16,17,18);1H3
InChIKeyKNUQRRMVWQOPJT-UHFFFAOYSA-N
XLogP3.57
TPSA102.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3,5-ditert-butyl-4-methoxyphenyl)-iodophosphane
CID 174881075
1,3-ditert-butyl-2-methoxy-5-phosphorosobenzene
CID 70140823
(3,5-ditert-butyl-4-methoxyphenyl)-methylsilane
CID 123380319
(3,5-ditert-butyl-4-methoxyphenyl)boronic acid
CID 74891306
dipotassium;6-methoxynaphthalene-1,3-disulfonate
CID 167387667
CID 58741303
CID 58741303
3-tert-butylbenzenesulfonate
CID 22438691
1,3-ditert-butyl-5-ethyl-2-methoxybenzene;ethane
CID 143616670
sodium 3-tert-butylbenzenesulfonate
CID 176759035
1-tert-butyl-2,3,4,5-tetramethoxybenzene
CID 101460863
lithium 2-tert-butylbenzenesulfonate
CID 23719371
3,5-ditert-butyl-4-hydroxybenzenesulfonate;methyl-tris(4-methylphenyl)phosphanium
CID 22416399

Frequently Asked Questions

What is the IUPAC name of azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate?
The IUPAC name of azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate (CID 168869499) is azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate.
What is the SMILES notation for azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate?
The canonical SMILES for azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate is COc1c(C(C)(C)C)cc(S(=O)(=O)[O-])cc1C(C)(C)C.[NH4+].
What is the InChIKey of azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate?
The InChIKey is KNUQRRMVWQOPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S.H3N/c1-14(2,3)11-8-10(20(16,17)18)9-12(13(11)19-7)15(4,5)6;/h8-9H,1-7H3,(H,16,17,18);1H3.
What are the key properties of azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate?
azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate has a molecular weight of 317.45 g/mol, XLogP of 3.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3,5-ditert-butyl-4-methoxybenzenesulfonate is sourced from PubChem (CID 168869499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).