(E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid

C19H22O6S — CID 24769971

IUPAC(E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
SMILESO=S(=O)(O)C(C/C=C/C(O)c1ccc(O)cc1)CCc1ccc(O)cc1
InChIInChI=1S/C19H22O6S/c20-16-9-4-14(5-10-16)6-13-18(26(23,24)25)2-1-3-19(22)15-7-11-17(21)12-8-15/h1,3-5,7-12,18-22H,2,6,13H2,(H,23,24,25)/b3-1+
InChIKeyGCOXCNWFFQOSSA-HNQUOIGGSA-N
MW378.45 g/mol
LogP2.97
Rot. Bonds8

About (E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid

(E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid (PubChem CID 24769971) has the molecular formula C19H22O6S and a molecular weight of 378.45 g/mol. Its IUPAC name is (E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid.

Molecular Properties

Compound Name(E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
PubChem CID24769971
Molecular FormulaC19H22O6S
Molecular Weight378.45 g/mol
Exact Mass378.11
IUPAC Name(E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
SMILESO=S(=O)(O)C(C/C=C/C(O)c1ccc(O)cc1)CCc1ccc(O)cc1
InChIInChI=1S/C19H22O6S/c20-16-9-4-14(5-10-16)6-13-18(26(23,24)25)2-1-3-19(22)15-7-11-17(21)12-8-15/h1,3-5,7-12,18-22H,2,6,13H2,(H,23,24,25)/b3-1+
InChIKeyGCOXCNWFFQOSSA-HNQUOIGGSA-N
XLogP2.97
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.97
H-Bond Donors ≤ 54
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

(3R,7R)-7-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-7-(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid
CID 163138503
7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid
CID 162968711
(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(2-hydroxyphenyl)methoxy]phenyl]hept-5-ene-3-sulfonic acid
CID 162968713
(3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1R)-2-hydroxy-1-phenylethoxy]phenyl]hept-5-ene-3-sulfonic acid
CID 163137489
(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclopentyl)oxyphenyl]hept-5-ene-3-sulfonic acid
CID 162833757
(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-[(1S)-1-phenylhexoxy]phenyl]hept-5-ene-3-sulfonic acid
CID 162887994
(E,3R,7R)-7-hydroxy-7-(4-hydroxyphenyl)-1-[4-(1-phenylcyclohexyl)oxyphenyl]hept-5-ene-3-sulfonic acid
CID 162831832
(1R,5S,7S)-1-ethoxy-1,7-bis(4-hydroxyphenyl)non-2-ene-5-sulfonic acid
CID 163149427
(3R,5R)-1,7-bis(4-hydroxyphenyl)heptane-3,5-diol
CID 11034432
4-(3-amino-3-hydroxypropyl)phenol
CID 57225186
4-[3-hydroxy-4-(4-hydroxyphenyl)butyl]phenol
CID 66690172
[(2R)-2-hydroxy-2-(4-hydroxyphenyl)ethyl]-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]azanium
CID 38988422

Frequently Asked Questions

What is the IUPAC name of (E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid?
The IUPAC name of (E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid (CID 24769971) is (E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid.
What is the SMILES notation for (E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid?
The canonical SMILES for (E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid is O=S(=O)(O)C(C/C=C/C(O)c1ccc(O)cc1)CCc1ccc(O)cc1.
What is the InChIKey of (E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid?
The InChIKey is GCOXCNWFFQOSSA-HNQUOIGGSA-N. The full InChI is InChI=1S/C19H22O6S/c20-16-9-4-14(5-10-16)6-13-18(26(23,24)25)2-1-3-19(22)15-7-11-17(21)12-8-15/h1,3-5,7-12,18-22H,2,6,13H2,(H,23,24,25)/b3-1+.
What are the key properties of (E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid?
(E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid has a molecular weight of 378.45 g/mol, XLogP of 2.97, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-hydroxy-1,7-bis(4-hydroxyphenyl)hept-5-ene-3-sulfonic acid is sourced from PubChem (CID 24769971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).