(1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid

C23H30O6S — CID 163149427

IUPAC(1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid
SMILESCCO[C@H](C=CC[C@@H](C[C@H](CC)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(O)cc1
InChIInChI=1S/C23H30O6S/c1-3-17(18-8-12-20(24)13-9-18)16-22(30(26,27)28)6-5-7-23(29-4-2)19-10-14-21(25)15-11-19/h5,7-15,17,22-25H,3-4,6,16H2,1-2H3,(H,26,27,28)/t17-,22-,23+/m0/s1
InChIKeyMUEMLSOZJXYVCR-PDIWNELESA-N
MW434.55 g/mol
LogP4.96
Rot. Bonds11

About (1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid

(1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid (PubChem CID 163149427) has the molecular formula C23H30O6S and a molecular weight of 434.55 g/mol. Its IUPAC name is (1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid.

Molecular Properties

Compound Name(1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid
PubChem CID163149427
Molecular FormulaC23H30O6S
Molecular Weight434.55 g/mol
Exact Mass434.18
IUPAC Name(1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid
SMILESCCO[C@H](C=CC[C@@H](C[C@H](CC)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(O)cc1
InChIInChI=1S/C23H30O6S/c1-3-17(18-8-12-20(24)13-9-18)16-22(30(26,27)28)6-5-7-23(29-4-2)19-10-14-21(25)15-11-19/h5,7-15,17,22-25H,3-4,6,16H2,1-2H3,(H,26,27,28)/t17-,22-,23+/m0/s1
InChIKeyMUEMLSOZJXYVCR-PDIWNELESA-N
XLogP4.96
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonic acid
CID 163097350
sodium (E,1R,5S,7S)-7-[4-[(diaminomethylideneamino)methoxy]phenyl]-1-(4-hydroxyphenyl)-1-pentoxynon-2-ene-5-sulfonate
CID 163097351
4-(1-ethoxybutan-2-yl)phenol
CID 89112859
(E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
CID 24769971
4-[4-[4-(1-ethoxyethoxy)phenyl]hexan-2-yl]phenol
CID 23556512
4-(1-ethoxyethyl)phenol
CID 15774870
sodium bis[4-[5-(4-hydroxyphenyl)heptan-3-yl]phenyl] phosphate
CID 159223986
(3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
CID 163138503
4-[5-(4-methoxyphenyl)hexan-3-yl]phenol
CID 20681979
4-[[4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]phenyl]methoxy]benzenesulfonic acid
CID 177097782
4-[5-(4-hydroxyphenyl)-7-[4-[(2-methylpropan-2-yl)oxy]phenyl]octan-3-yl]benzenesulfonate
CID 177097763
4-(5-methyldodecan-3-yl)benzenesulfonic acid
CID 18342260

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid?
The IUPAC name of (1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid (CID 163149427) is (1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid.
What is the SMILES notation for (1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid?
The canonical SMILES for (1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid is CCO[C@H](C=CC[C@@H](C[C@H](CC)c1ccc(O)cc1)S(=O)(=O)O)c1ccc(O)cc1.
What is the InChIKey of (1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid?
The InChIKey is MUEMLSOZJXYVCR-PDIWNELESA-N. The full InChI is InChI=1S/C23H30O6S/c1-3-17(18-8-12-20(24)13-9-18)16-22(30(26,27)28)6-5-7-23(29-4-2)19-10-14-21(25)15-11-19/h5,7-15,17,22-25H,3-4,6,16H2,1-2H3,(H,26,27,28)/t17-,22-,23+/m0/s1.
What are the key properties of (1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid?
(1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid has a molecular weight of 434.55 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid is sourced from PubChem (CID 163149427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).