bis(2-methylphenyl) 9H-fluorene-2,7-disulfonate

C27H22O6S2 — CID 2136120

IUPACbis(2-methylphenyl) 9H-fluorene-2,7-disulfonate
SMILESCc1ccccc1OS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)Oc3ccccc3C)ccc1-2
InChIInChI=1S/C27H22O6S2/c1-18-7-3-5-9-26(18)32-34(28,29)22-11-13-24-20(16-22)15-21-17-23(12-14-25(21)24)35(30,31)33-27-10-6-4-8-19(27)2/h3-14,16-17H,15H2,1-2H3
InChIKeyWDEKMPXUARDVNR-UHFFFAOYSA-N
MW506.60 g/mol
LogP5.41
Rot. Bonds6

About bis(2-methylphenyl) 9H-fluorene-2,7-disulfonate

bis(2-methylphenyl) 9H-fluorene-2,7-disulfonate (PubChem CID 2136120) has the molecular formula C27H22O6S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is bis(2-methylphenyl) 9H-fluorene-2,7-disulfonate.

Molecular Properties

Compound Namebis(2-methylphenyl) 9H-fluorene-2,7-disulfonate
PubChem CID2136120
Molecular FormulaC27H22O6S2
Molecular Weight506.60 g/mol
Exact Mass506.09
IUPAC Namebis(2-methylphenyl) 9H-fluorene-2,7-disulfonate
SMILESCc1ccccc1OS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)Oc3ccccc3C)ccc1-2
InChIInChI=1S/C27H22O6S2/c1-18-7-3-5-9-26(18)32-34(28,29)22-11-13-24-20(16-22)15-21-17-23(12-14-25(21)24)35(30,31)33-27-10-6-4-8-19(27)2/h3-14,16-17H,15H2,1-2H3
InChIKeyWDEKMPXUARDVNR-UHFFFAOYSA-N
XLogP5.41
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylphenyl) 9H-fluorene-2,7-disulfonate?
The IUPAC name of bis(2-methylphenyl) 9H-fluorene-2,7-disulfonate (CID 2136120) is bis(2-methylphenyl) 9H-fluorene-2,7-disulfonate.
What is the SMILES notation for bis(2-methylphenyl) 9H-fluorene-2,7-disulfonate?
The canonical SMILES for bis(2-methylphenyl) 9H-fluorene-2,7-disulfonate is Cc1ccccc1OS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)Oc3ccccc3C)ccc1-2.
What is the InChIKey of bis(2-methylphenyl) 9H-fluorene-2,7-disulfonate?
The InChIKey is WDEKMPXUARDVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O6S2/c1-18-7-3-5-9-26(18)32-34(28,29)22-11-13-24-20(16-22)15-21-17-23(12-14-25(21)24)35(30,31)33-27-10-6-4-8-19(27)2/h3-14,16-17H,15H2,1-2H3.
What are the key properties of bis(2-methylphenyl) 9H-fluorene-2,7-disulfonate?
bis(2-methylphenyl) 9H-fluorene-2,7-disulfonate has a molecular weight of 506.60 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylphenyl) 9H-fluorene-2,7-disulfonate is sourced from PubChem (CID 2136120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).