[bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C31H21F9O5S2 — CID 87537260

IUPAC[bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(C)cc2)c2ccc3oc4ccccc4c(=O)c3c2)cc1
InChIInChI=1S/C31H21F9O5S2/c1-18-7-11-20(12-8-18)46(21-13-9-19(2)10-14-21,45-47(42,43)31(39,40)29(34,35)28(32,33)30(36,37)38)22-15-16-26-24(17-22)27(41)23-5-3-4-6-25(23)44-26/h3-17H,1-2H3
InChIKeyCJERDUSXYWXNCX-UHFFFAOYSA-N
MW708.62 g/mol
LogP9.53
Rot. Bonds8

About [bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 87537260) has the molecular formula C31H21F9O5S2 and a molecular weight of 708.62 g/mol. Its IUPAC name is [bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

Compound Name[bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
PubChem CID87537260
Molecular FormulaC31H21F9O5S2
Molecular Weight708.62 g/mol
Exact Mass708.07
IUPAC Name[bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
SMILESCc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(C)cc2)c2ccc3oc4ccccc4c(=O)c3c2)cc1
InChIInChI=1S/C31H21F9O5S2/c1-18-7-11-20(12-8-18)46(21-13-9-19(2)10-14-21,45-47(42,43)31(39,40)29(34,35)28(32,33)30(36,37)38)22-15-16-26-24(17-22)27(41)23-5-3-4-6-25(23)44-26/h3-17H,1-2H3
InChIKeyCJERDUSXYWXNCX-UHFFFAOYSA-N
XLogP9.53
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.62
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The IUPAC name of [bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 87537260) is [bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.
What is the SMILES notation for [bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The canonical SMILES for [bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is Cc1ccc(S(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(c2ccc(C)cc2)c2ccc3oc4ccccc4c(=O)c3c2)cc1.
What is the InChIKey of [bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
The InChIKey is CJERDUSXYWXNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F9O5S2/c1-18-7-11-20(12-8-18)46(21-13-9-19(2)10-14-21,45-47(42,43)31(39,40)29(34,35)28(32,33)30(36,37)38)22-15-16-26-24(17-22)27(41)23-5-3-4-6-25(23)44-26/h3-17H,1-2H3.
What are the key properties of [bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?
[bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 708.62 g/mol, XLogP of 9.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-methylphenyl)-(9-oxoxanthen-2-yl)-λ4-sulfanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 87537260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).