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

C26H46O5S — CID 175086104

IUPACethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCC(C)c1cc(O)c(S(=O)(=O)OCC)cc1O
InChIInChI=1S/C26H46O5S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(3)23-20-25(28)26(21-24(23)27)32(29,30)31-5-2/h20-22,27-28H,4-19H2,1-3H3
InChIKeyKGFYVTLGTPEMSY-UHFFFAOYSA-N
MW470.72 g/mol
LogP7.80
Rot. Bonds19

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

ethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate (PubChem CID 175086104) has the molecular formula C26H46O5S and a molecular weight of 470.72 g/mol. Its IUPAC name is ethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate.

Molecular Properties

Compound Nameethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate
PubChem CID175086104
Molecular FormulaC26H46O5S
Molecular Weight470.72 g/mol
Exact Mass470.31
IUPAC Nameethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate
SMILESCCCCCCCCCCCCCCCCC(C)c1cc(O)c(S(=O)(=O)OCC)cc1O
InChIInChI=1S/C26H46O5S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(3)23-20-25(28)26(21-24(23)27)32(29,30)31-5-2/h20-22,27-28H,4-19H2,1-3H3
InChIKeyKGFYVTLGTPEMSY-UHFFFAOYSA-N
XLogP7.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.72
LogP ≤ 57.80
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_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-5-methyl-2-octan-2-ylphenol
CID 15788408
2,5-di(decan-2-yl)benzenesulfonic acid
CID 54370277
5-heptadecan-2-yl-4-hydroxy-1H-pyridin-2-one;hydrochloride
CID 70391888
2-dodecan-4-yl-5-dodecan-5-ylbenzene-1,4-diol
CID 154127872
potassium 4-hydroxy-2-octadecan-3-yl-5-sulfophenolate
CID 101149085
potassium 5-heptan-2-yl-4-hydroxy-2-methylbenzoate
CID 175708073
3-undecan-2-ylbenzene-1,2-diol
CID 139758320
4-butyl-2,6-di(icosan-2-yl)phenol
CID 21499273
2,6-di(hexadecan-2-yl)-4-propylphenol
CID 21499301
CID 88758961
CID 88758961
2,4-dimethyl-6-triacontan-2-ylphenol
CID 19904487
2-butan-2-yl-4-tert-butyl-6-tetradecan-2-ylphenol
CID 18961291

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate?
The IUPAC name of ethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate (CID 175086104) is ethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate.
What is the SMILES notation for ethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate?
The canonical SMILES for ethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate is CCCCCCCCCCCCCCCCC(C)c1cc(O)c(S(=O)(=O)OCC)cc1O.
What is the InChIKey of ethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate?
The InChIKey is KGFYVTLGTPEMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O5S/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(3)23-20-25(28)26(21-24(23)27)32(29,30)31-5-2/h20-22,27-28H,4-19H2,1-3H3.
What are the key properties of ethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate?
ethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate has a molecular weight of 470.72 g/mol, XLogP of 7.80, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dihydroxy-4-octadecan-2-ylbenzenesulfonate is sourced from PubChem (CID 175086104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).