[2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate

C27H22O6S2 — CID 18368776

IUPAC[2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1C1(c2ccccc2OS(C)(=O)=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22O6S2/c1-34(28,29)32-25-17-9-7-15-23(25)27(24-16-8-10-18-26(24)33-35(2,30)31)21-13-5-3-11-19(21)20-12-4-6-14-22(20)27/h3-18H,1-2H3
InChIKeyQWJREZNXDCYNRD-UHFFFAOYSA-N
MW506.60 g/mol
LogP4.73
Rot. Bonds6

About [2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate

[2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate (PubChem CID 18368776) has the molecular formula C27H22O6S2 and a molecular weight of 506.60 g/mol. Its IUPAC name is [2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate
PubChem CID18368776
Molecular FormulaC27H22O6S2
Molecular Weight506.60 g/mol
Exact Mass506.09
IUPAC Name[2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate
SMILESCS(=O)(=O)Oc1ccccc1C1(c2ccccc2OS(C)(=O)=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C27H22O6S2/c1-34(28,29)32-25-17-9-7-15-23(25)27(24-16-8-10-18-26(24)33-35(2,30)31)21-13-5-3-11-19(21)20-12-4-6-14-22(20)27/h3-18H,1-2H3
InChIKeyQWJREZNXDCYNRD-UHFFFAOYSA-N
XLogP4.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 54.73
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 [2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate?
The IUPAC name of [2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate (CID 18368776) is [2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate.
What is the SMILES notation for [2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate?
The canonical SMILES for [2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate is CS(=O)(=O)Oc1ccccc1C1(c2ccccc2OS(C)(=O)=O)c2ccccc2-c2ccccc21.
What is the InChIKey of [2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate?
The InChIKey is QWJREZNXDCYNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O6S2/c1-34(28,29)32-25-17-9-7-15-23(25)27(24-16-8-10-18-26(24)33-35(2,30)31)21-13-5-3-11-19(21)20-12-4-6-14-22(20)27/h3-18H,1-2H3.
What are the key properties of [2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate?
[2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate has a molecular weight of 506.60 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[9-(2-methylsulfonyloxyphenyl)fluoren-9-yl]phenyl] methanesulfonate is sourced from PubChem (CID 18368776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).