4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate

C29H18O7S2-2 — CID 122371299

IUPAC4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate
SMILESO=C1C(c2ccc(S(=O)(=O)[O-])cc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H20O7S2/c30-29-27(21-11-15-23(16-12-21)37(31,32)33)25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(29)22-13-17-24(18-14-22)38(34,35)36/h1-18H,(H,31,32,33)(H,34,35,36)/p-2
InChIKeyVFDFJWLWUCMZIP-UHFFFAOYSA-L
MW542.59 g/mol
LogP4.60
Rot. Bonds6

About 4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate

4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate (PubChem CID 122371299) has the molecular formula C29H18O7S2-2 and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate.

Molecular Properties

Compound Name4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate
PubChem CID122371299
Molecular FormulaC29H18O7S2-2
Molecular Weight542.59 g/mol
Exact Mass542.05
IUPAC Name4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate
SMILESO=C1C(c2ccc(S(=O)(=O)[O-])cc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C29H20O7S2/c30-29-27(21-11-15-23(16-12-21)37(31,32)33)25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(29)22-13-17-24(18-14-22)38(34,35)36/h1-18H,(H,31,32,33)(H,34,35,36)/p-2
InChIKeyVFDFJWLWUCMZIP-UHFFFAOYSA-L
XLogP4.60
TPSA131.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.59
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 91380826
benzenesulfonate;thorium(4+)
CID 158251260
benzenesulfonate;cadmium(2+)
CID 22604243
aluminum;benzene;benzenesulfonate
CID 174875104
3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 634528
3,4-bis(4-bromophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 3106868
lithium;benzenesulfonate;pentafluoro-λ5-phosphane
CID 157098651
benzene;benzenesulfonate;ethane
CID 157453988
calcium;benzenesulfonate;hydrate
CID 21150224
benzenesulfonate;ethane
CID 91434520
sodium;benzenesulfonate;hydrate
CID 23670746
benzenesulfonate;nickel(2+);hexahydrate
CID 56924537

Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate?
The IUPAC name of 4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate (CID 122371299) is 4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate.
What is the SMILES notation for 4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate?
The canonical SMILES for 4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate is O=C1C(c2ccc(S(=O)(=O)[O-])cc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate?
The InChIKey is VFDFJWLWUCMZIP-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H20O7S2/c30-29-27(21-11-15-23(16-12-21)37(31,32)33)25(19-7-3-1-4-8-19)26(20-9-5-2-6-10-20)28(29)22-13-17-24(18-14-22)38(34,35)36/h1-18H,(H,31,32,33)(H,34,35,36)/p-2.
What are the key properties of 4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate?
4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate has a molecular weight of 542.59 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-2,3-diphenyl-4-(4-sulfonatophenyl)cyclopenta-1,3-dien-1-yl]benzenesulfonate is sourced from PubChem (CID 122371299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).