sodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate

C24H41NaO5S — CID 23668807

IUPACsodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCC(C)c1cc(O)c(S(=O)(=O)[O-])cc1O.[Na+]
InChIInChI=1S/C24H42O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21-18-23(26)24(19-22(21)25)30(27,28)29;/h18-20,25-26H,3-17H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyXMEZMPZIYXDDJI-UHFFFAOYSA-M
MW464.64 g/mol
LogP3.98
Rot. Bonds17

About sodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate

sodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate (PubChem CID 23668807) has the molecular formula C24H41NaO5S and a molecular weight of 464.64 g/mol. Its IUPAC name is sodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate
PubChem CID23668807
Molecular FormulaC24H41NaO5S
Molecular Weight464.64 g/mol
Exact Mass464.26
IUPAC Namesodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCC(C)c1cc(O)c(S(=O)(=O)[O-])cc1O.[Na+]
InChIInChI=1S/C24H42O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21-18-23(26)24(19-22(21)25)30(27,28)29;/h18-20,25-26H,3-17H2,1-2H3,(H,27,28,29);/q;+1/p-1
InChIKeyXMEZMPZIYXDDJI-UHFFFAOYSA-M
XLogP3.98
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate?
The IUPAC name of sodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate (CID 23668807) is sodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate.
What is the SMILES notation for sodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate?
The canonical SMILES for sodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate is CCCCCCCCCCCCCCCCC(C)c1cc(O)c(S(=O)(=O)[O-])cc1O.[Na+].
What is the InChIKey of sodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate?
The InChIKey is XMEZMPZIYXDDJI-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H42O5S.Na/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(2)21-18-23(26)24(19-22(21)25)30(27,28)29;/h18-20,25-26H,3-17H2,1-2H3,(H,27,28,29);/q;+1/p-1.
What are the key properties of sodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate?
sodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate has a molecular weight of 464.64 g/mol, XLogP of 3.98, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate is sourced from PubChem (CID 23668807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).