[(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate

C29H24O6S2 — CID 87537304

IUPAC[(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1cc(=O)oc2cc(S(OS(=O)(=O)c3ccc(C)cc3)(c3ccccc3)c3ccccc3)ccc12
InChIInChI=1S/C29H24O6S2/c1-21-13-15-24(16-14-21)37(31,32)35-36(22-9-5-3-6-10-22,23-11-7-4-8-12-23)25-17-18-26-27(33-2)20-29(30)34-28(26)19-25/h3-20H,1-2H3
InChIKeyAFDHSUDXKXBNKA-UHFFFAOYSA-N
MW532.64 g/mol
LogP6.71
Rot. Bonds7

About [(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate

[(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate (PubChem CID 87537304) has the molecular formula C29H24O6S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is [(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate
PubChem CID87537304
Molecular FormulaC29H24O6S2
Molecular Weight532.64 g/mol
Exact Mass532.10
IUPAC Name[(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate
SMILESCOc1cc(=O)oc2cc(S(OS(=O)(=O)c3ccc(C)cc3)(c3ccccc3)c3ccccc3)ccc12
InChIInChI=1S/C29H24O6S2/c1-21-13-15-24(16-14-21)37(31,32)35-36(22-9-5-3-6-10-22,23-11-7-4-8-12-23)25-17-18-26-27(33-2)20-29(30)34-28(26)19-25/h3-20H,1-2H3
InChIKeyAFDHSUDXKXBNKA-UHFFFAOYSA-N
XLogP6.71
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate?
The IUPAC name of [(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate (CID 87537304) is [(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate is COc1cc(=O)oc2cc(S(OS(=O)(=O)c3ccc(C)cc3)(c3ccccc3)c3ccccc3)ccc12.
What is the InChIKey of [(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate?
The InChIKey is AFDHSUDXKXBNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24O6S2/c1-21-13-15-24(16-14-21)37(31,32)35-36(22-9-5-3-6-10-22,23-11-7-4-8-12-23)25-17-18-26-27(33-2)20-29(30)34-28(26)19-25/h3-20H,1-2H3.
What are the key properties of [(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate?
[(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate has a molecular weight of 532.64 g/mol, XLogP of 6.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methoxy-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 87537304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).