(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate

C24H20O7S2 — CID 70694259

IUPAC(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESO=S1C2C[C@H](S(=O)(=O)Oc3ccc(O)cc3)[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIInChI=1S/C24H20O7S2/c25-16-5-1-14(2-6-16)22-20-13-21(33(29,30)31-19-11-9-18(27)10-12-19)24(32(20)28)23(22)15-3-7-17(26)8-4-15/h1-12,20-21,24-27H,13H2/t20?,21-,24+,32?/m0/s1
InChIKeyVWAPPCBDNGJJNO-GMPUWGHLSA-N
MW484.55 g/mol
LogP3.39
Rot. Bonds5

About (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate

(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 70694259) has the molecular formula C24H20O7S2 and a molecular weight of 484.55 g/mol. Its IUPAC name is (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate.

Molecular Properties

Compound Name(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
PubChem CID70694259
Molecular FormulaC24H20O7S2
Molecular Weight484.55 g/mol
Exact Mass484.07
IUPAC Name(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESO=S1C2C[C@H](S(=O)(=O)Oc3ccc(O)cc3)[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIInChI=1S/C24H20O7S2/c25-16-5-1-14(2-6-16)22-20-13-21(33(29,30)31-19-11-9-18(27)10-12-19)24(32(20)28)23(22)15-3-7-17(26)8-4-15/h1-12,20-21,24-27H,13H2/t20?,21-,24+,32?/m0/s1
InChIKeyVWAPPCBDNGJJNO-GMPUWGHLSA-N
XLogP3.39
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.55
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

phenyl (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70692196
Phenyl 5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 11582925
CID 73019239
CID 73019239
3-[(E)-3-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-4-yl]phenol
CID 11226063
4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol
CID 11329744
3-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol
CID 11409708
(2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70685893
(4-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70685895
phenyl (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70685896
(4-methoxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70694260
naphthalen-1-yl (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70694261
phenyl (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70696334

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The IUPAC name of (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 70694259) is (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate.
What is the SMILES notation for (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The canonical SMILES for (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate is O=S1C2C[C@H](S(=O)(=O)Oc3ccc(O)cc3)[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The InChIKey is VWAPPCBDNGJJNO-GMPUWGHLSA-N. The full InChI is InChI=1S/C24H20O7S2/c25-16-5-1-14(2-6-16)22-20-13-21(33(29,30)31-19-11-9-18(27)10-12-19)24(32(20)28)23(22)15-3-7-17(26)8-4-15/h1-12,20-21,24-27H,13H2/t20?,21-,24+,32?/m0/s1.
What are the key properties of (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
(4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate has a molecular weight of 484.55 g/mol, XLogP of 3.39, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate is sourced from PubChem (CID 70694259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).