sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate

C23H30NNaO5S — CID 23664875

IUPACsodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate
SMILESCC(C)(C)c1cc(CCC(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc(C(C)(C)C)c1O.[Na+]
InChIInChI=1S/C23H31NO5S.Na/c1-22(2,3)18-13-15(14-19(21(18)26)23(4,5)6)7-12-20(25)24-16-8-10-17(11-9-16)30(27,28)29;/h8-11,13-14,26H,7,12H2,1-6H3,(H,24,25)(H,27,28,29);/q;+1/p-1
InChIKeyXQESRIIFMHWVLV-UHFFFAOYSA-M
MW455.55 g/mol
LogP1.47
Rot. Bonds5

About sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate

sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate (PubChem CID 23664875) has the molecular formula C23H30NNaO5S and a molecular weight of 455.55 g/mol. Its IUPAC name is sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate.

Molecular Properties

Compound Namesodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate
PubChem CID23664875
Molecular FormulaC23H30NNaO5S
Molecular Weight455.55 g/mol
Exact Mass455.17
IUPAC Namesodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate
SMILESCC(C)(C)c1cc(CCC(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc(C(C)(C)C)c1O.[Na+]
InChIInChI=1S/C23H31NO5S.Na/c1-22(2,3)18-13-15(14-19(21(18)26)23(4,5)6)7-12-20(25)24-16-8-10-17(11-9-16)30(27,28)29;/h8-11,13-14,26H,7,12H2,1-6H3,(H,24,25)(H,27,28,29);/q;+1/p-1
InChIKeyXQESRIIFMHWVLV-UHFFFAOYSA-M
XLogP1.47
TPSA106.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate?
The IUPAC name of sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate (CID 23664875) is sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate.
What is the SMILES notation for sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate?
The canonical SMILES for sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate is CC(C)(C)c1cc(CCC(=O)Nc2ccc(S(=O)(=O)[O-])cc2)cc(C(C)(C)C)c1O.[Na+].
What is the InChIKey of sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate?
The InChIKey is XQESRIIFMHWVLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31NO5S.Na/c1-22(2,3)18-13-15(14-19(21(18)26)23(4,5)6)7-12-20(25)24-16-8-10-17(11-9-16)30(27,28)29;/h8-11,13-14,26H,7,12H2,1-6H3,(H,24,25)(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate?
sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate has a molecular weight of 455.55 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]benzenesulfonate is sourced from PubChem (CID 23664875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).