(2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate

C26H23FO6S2 — CID 70681623

IUPAC(2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccccc4F)CC2S3=O)ccc1O
InChIInChI=1S/C26H23FO6S2/c1-14-11-16(7-9-19(14)28)24-22-13-23(35(31,32)33-21-6-4-3-5-18(21)27)26(34(22)30)25(24)17-8-10-20(29)15(2)12-17/h3-12,22-23,26,28-29H,13H2,1-2H3/t22?,23-,26+,34?/m0/s1
InChIKeyWJXHIGQHAOXVCG-XMWURMFISA-N
MW514.60 g/mol
LogP4.45
Rot. Bonds5

About (2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate

(2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (PubChem CID 70681623) has the molecular formula C26H23FO6S2 and a molecular weight of 514.60 g/mol. Its IUPAC name is (2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate.

Molecular Properties

Compound Name(2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
PubChem CID70681623
Molecular FormulaC26H23FO6S2
Molecular Weight514.60 g/mol
Exact Mass514.09
IUPAC Name(2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate
SMILESCc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccccc4F)CC2S3=O)ccc1O
InChIInChI=1S/C26H23FO6S2/c1-14-11-16(7-9-19(14)28)24-22-13-23(35(31,32)33-21-6-4-3-5-18(21)27)26(34(22)30)25(24)17-8-10-20(29)15(2)12-17/h3-12,22-23,26,28-29H,13H2,1-2H3/t22?,23-,26+,34?/m0/s1
InChIKeyWJXHIGQHAOXVCG-XMWURMFISA-N
XLogP4.45
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.45
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'}

Analyze (2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The IUPAC name of (2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate (CID 70681623) is (2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate.
What is the SMILES notation for (2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The canonical SMILES for (2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate is Cc1cc(C2=C(c3ccc(O)c(C)c3)[C@H]3[C@@H](S(=O)(=O)Oc4ccccc4F)CC2S3=O)ccc1O.
What is the InChIKey of (2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
The InChIKey is WJXHIGQHAOXVCG-XMWURMFISA-N. The full InChI is InChI=1S/C26H23FO6S2/c1-14-11-16(7-9-19(14)28)24-22-13-23(35(31,32)33-21-6-4-3-5-18(21)27)26(34(22)30)25(24)17-8-10-20(29)15(2)12-17/h3-12,22-23,26,28-29H,13H2,1-2H3/t22?,23-,26+,34?/m0/s1.
What are the key properties of (2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate?
(2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate has a molecular weight of 514.60 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) (1S,2S,4S)-5,6-bis(4-hydroxy-3-methylphenyl)-7-oxo-7λ4-thiabicyclo[2.2.1]hept-5-ene-2-sulfonate is sourced from PubChem (CID 70681623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).