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

C24H20O6S2 — CID 70696334

IUPACphenyl (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)Oc3ccccc3)[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIInChI=1S/C24H20O6S2/c25-17-10-6-15(7-11-17)22-20-14-21(32(28,29)30-19-4-2-1-3-5-19)24(31(20)27)23(22)16-8-12-18(26)13-9-16/h1-13,20-21,24-26H,14H2/t20?,21-,24+,31?/m0/s1
InChIKeyKUHHSCIODOMMMM-XWNUVFJSSA-N
MW468.55 g/mol
LogP3.69
Rot. Bonds5

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

phenyl (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 70696334) has the molecular formula C24H20O6S2 and a molecular weight of 468.55 g/mol. Its IUPAC name is phenyl (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate.

Molecular Properties

Compound Namephenyl (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
PubChem CID70696334
Molecular FormulaC24H20O6S2
Molecular Weight468.55 g/mol
Exact Mass468.07
IUPAC Namephenyl (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)Oc3ccccc3)[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIInChI=1S/C24H20O6S2/c25-17-10-6-15(7-11-17)22-20-14-21(32(28,29)30-19-4-2-1-3-5-19)24(31(20)27)23(22)16-8-12-18(26)13-9-16/h1-13,20-21,24-26H,14H2/t20?,21-,24+,31?/m0/s1
InChIKeyKUHHSCIODOMMMM-XWNUVFJSSA-N
XLogP3.69
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
4-[1,5-Dithiaspiro[5.5]undecan-10-yl-(4-hydroxyphenyl)methyl]phenol
CID 122194122
Phenyl 5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 11582925
CID 73019239
CID 73019239
(4-Phenylselanylphenyl) 5,6-bis(4-hydroxyphenyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 168279125
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
4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol
CID 11397531
3-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfonyltetradec-3-en-3-yl]phenol
CID 11409708
(4-chlorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70681622
(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
(2-bromophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-2-methylphenyl)-7-oxo-7lambda4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
CID 70685894

Frequently Asked Questions

What is the IUPAC name of phenyl (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The IUPAC name of phenyl (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 70696334) is phenyl (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 phenyl (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The canonical SMILES for phenyl (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)Oc3ccccc3)[C@@H]1C(c1ccc(O)cc1)=C2c1ccc(O)cc1.
What is the InChIKey of phenyl (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The InChIKey is KUHHSCIODOMMMM-XWNUVFJSSA-N. The full InChI is InChI=1S/C24H20O6S2/c25-17-10-6-15(7-11-17)22-20-14-21(32(28,29)30-19-4-2-1-3-5-19)24(31(20)27)23(22)16-8-12-18(26)13-9-16/h1-13,20-21,24-26H,14H2/t20?,21-,24+,31?/m0/s1.
What are the key properties of phenyl (1S,2S,4S)-5,6-bis(4-hydroxyphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
phenyl (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 468.55 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl (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 70696334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).