sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate

C21H35NaO5S — CID 23693691

IUPACsodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCc1cc(O)c(S(=O)(=O)[O-])cc1O.[Na+]
InChIInChI=1S/C21H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-20(23)21(17-19(18)22)27(24,25)26;/h16-17,22-23H,2-15H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyXOQRNNDIPPJGLV-UHFFFAOYSA-M
MW422.56 g/mol
LogP2.64
Rot. Bonds15

About sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate

sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate (PubChem CID 23693691) has the molecular formula C21H35NaO5S and a molecular weight of 422.56 g/mol. Its IUPAC name is sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate.

Molecular Properties

Compound Namesodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate
PubChem CID23693691
Molecular FormulaC21H35NaO5S
Molecular Weight422.56 g/mol
Exact Mass422.21
IUPAC Namesodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCc1cc(O)c(S(=O)(=O)[O-])cc1O.[Na+]
InChIInChI=1S/C21H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-20(23)21(17-19(18)22)27(24,25)26;/h16-17,22-23H,2-15H2,1H3,(H,24,25,26);/q;+1/p-1
InChIKeyXOQRNNDIPPJGLV-UHFFFAOYSA-M
XLogP2.64
TPSA97.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.64
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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Related Compounds

sodium 3,5-didodecyl-2-hydroxybenzenesulfonate
CID 141148043
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
sodium 2-tridecylbenzenesulfonate
CID 23699607
sodium 2-heptatriacontylbenzenesulfonate
CID 101306498
sodium 2-dodecyl-6-hydroxybenzenesulfonate
CID 23675407
10-(2,5-dihydroxy-4-tetradecylphenyl)decanoic acid
CID 23471248
4,5-didecylbenzene-1,2-diol
CID 15667809
calcium;sodium;tris(2-dodecylbenzenesulfonate)
CID 173444028
disodium;2-dodecylbenzenesulfonate;hypochlorite
CID 173122199
sodium 2,3,4-tri(nonadecyl)benzenesulfonate
CID 122612718
magnesium bis(2-tetradecylbenzenesulfonate)
CID 101306149
barium(2+);bis(2-heptatriacontylbenzenesulfonate)
CID 101306501

Frequently Asked Questions

What is the IUPAC name of sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate?
The IUPAC name of sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate (CID 23693691) is sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate.
What is the SMILES notation for sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate?
The canonical SMILES for sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate is CCCCCCCCCCCCCCCc1cc(O)c(S(=O)(=O)[O-])cc1O.[Na+].
What is the InChIKey of sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate?
The InChIKey is XOQRNNDIPPJGLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H36O5S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16-20(23)21(17-19(18)22)27(24,25)26;/h16-17,22-23H,2-15H2,1H3,(H,24,25,26);/q;+1/p-1.
What are the key properties of sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate?
sodium 2,5-dihydroxy-4-pentadecylbenzenesulfonate has a molecular weight of 422.56 g/mol, XLogP of 2.64, 15 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-pentadecylbenzenesulfonate is sourced from PubChem (CID 23693691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).