dinaphthalen-2-yl 9H-fluorene-2,7-disulfonate

C33H22O6S2 — CID 2136111

IUPACdinaphthalen-2-yl 9H-fluorene-2,7-disulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1)c1ccc2c(c1)Cc1cc(S(=O)(=O)Oc3ccc4ccccc4c3)ccc1-2
InChIInChI=1S/C33H22O6S2/c34-40(35,38-28-11-9-22-5-1-3-7-24(22)18-28)30-13-15-32-26(20-30)17-27-21-31(14-16-33(27)32)41(36,37)39-29-12-10-23-6-2-4-8-25(23)19-29/h1-16,18-21H,17H2
InChIKeyQPIDGTGWEVZKLO-UHFFFAOYSA-N
MW578.67 g/mol
LogP7.10
Rot. Bonds6

About dinaphthalen-2-yl 9H-fluorene-2,7-disulfonate

dinaphthalen-2-yl 9H-fluorene-2,7-disulfonate (PubChem CID 2136111) has the molecular formula C33H22O6S2 and a molecular weight of 578.67 g/mol. Its IUPAC name is dinaphthalen-2-yl 9H-fluorene-2,7-disulfonate.

Molecular Properties

Compound Namedinaphthalen-2-yl 9H-fluorene-2,7-disulfonate
PubChem CID2136111
Molecular FormulaC33H22O6S2
Molecular Weight578.67 g/mol
Exact Mass578.09
IUPAC Namedinaphthalen-2-yl 9H-fluorene-2,7-disulfonate
SMILESO=S(=O)(Oc1ccc2ccccc2c1)c1ccc2c(c1)Cc1cc(S(=O)(=O)Oc3ccc4ccccc4c3)ccc1-2
InChIInChI=1S/C33H22O6S2/c34-40(35,38-28-11-9-22-5-1-3-7-24(22)18-28)30-13-15-32-26(20-30)17-27-21-31(14-16-33(27)32)41(36,37)39-29-12-10-23-6-2-4-8-25(23)19-29/h1-16,18-21H,17H2
InChIKeyQPIDGTGWEVZKLO-UHFFFAOYSA-N
XLogP7.10
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 57.10
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 dinaphthalen-2-yl 9H-fluorene-2,7-disulfonate?
The IUPAC name of dinaphthalen-2-yl 9H-fluorene-2,7-disulfonate (CID 2136111) is dinaphthalen-2-yl 9H-fluorene-2,7-disulfonate.
What is the SMILES notation for dinaphthalen-2-yl 9H-fluorene-2,7-disulfonate?
The canonical SMILES for dinaphthalen-2-yl 9H-fluorene-2,7-disulfonate is O=S(=O)(Oc1ccc2ccccc2c1)c1ccc2c(c1)Cc1cc(S(=O)(=O)Oc3ccc4ccccc4c3)ccc1-2.
What is the InChIKey of dinaphthalen-2-yl 9H-fluorene-2,7-disulfonate?
The InChIKey is QPIDGTGWEVZKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22O6S2/c34-40(35,38-28-11-9-22-5-1-3-7-24(22)18-28)30-13-15-32-26(20-30)17-27-21-31(14-16-33(27)32)41(36,37)39-29-12-10-23-6-2-4-8-25(23)19-29/h1-16,18-21H,17H2.
What are the key properties of dinaphthalen-2-yl 9H-fluorene-2,7-disulfonate?
dinaphthalen-2-yl 9H-fluorene-2,7-disulfonate has a molecular weight of 578.67 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dinaphthalen-2-yl 9H-fluorene-2,7-disulfonate is sourced from PubChem (CID 2136111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).