[(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C26H17F9O5S2 — CID 87537653

IUPAC[(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1cc2ccc(=O)oc2cc1S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H17F9O5S2/c1-16-14-17-12-13-22(36)39-20(17)15-21(16)41(18-8-4-2-5-9-18,19-10-6-3-7-11-19)40-42(37,38)26(34,35)24(29,30)23(27,28)25(31,32)33/h2-15H,1H3
InChIKeyLGCGORQYERIGLH-UHFFFAOYSA-N
MW644.53 g/mol
LogP8.07
Rot. Bonds8

About [(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87537653) has the molecular formula C26H17F9O5S2 and a molecular weight of 644.53 g/mol. Its IUPAC name is [(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87537653
Molecular FormulaC26H17F9O5S2
Molecular Weight644.53 g/mol
Exact Mass644.04
IUPAC Name[(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1cc2ccc(=O)oc2cc1S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H17F9O5S2/c1-16-14-17-12-13-22(36)39-20(17)15-21(16)41(18-8-4-2-5-9-18,19-10-6-3-7-11-19)40-42(37,38)26(34,35)24(29,30)23(27,28)25(31,32)33/h2-15H,1H3
InChIKeyLGCGORQYERIGLH-UHFFFAOYSA-N
XLogP8.07
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.53
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87537653) is [(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is Cc1cc2ccc(=O)oc2cc1S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is LGCGORQYERIGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F9O5S2/c1-16-14-17-12-13-22(36)39-20(17)15-21(16)41(18-8-4-2-5-9-18,19-10-6-3-7-11-19)40-42(37,38)26(34,35)24(29,30)23(27,28)25(31,32)33/h2-15H,1H3.
What are the key properties of [(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 644.53 g/mol, XLogP of 8.07, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-methyl-2-oxochromen-7-yl)-diphenyl-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87537653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).