[2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate

C41H34O6S2 — CID 87584123

IUPAC[2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate
SMILESCc1cc(C2(c3ccc(OS(=O)(=O)c4ccccc4C)c(C)c3)c3ccccc3-c3ccccc32)ccc1OS(=O)(=O)c1ccccc1C
InChIInChI=1S/C41H34O6S2/c1-27-13-5-11-19-39(27)48(42,43)46-37-23-21-31(25-29(37)3)41(35-17-9-7-15-33(35)34-16-8-10-18-36(34)41)32-22-24-38(30(4)26-32)47-49(44,45)40-20-12-6-14-28(40)2/h5-26H,1-4H3
InChIKeyGDQORNWKVFEWQJ-UHFFFAOYSA-N
MW686.85 g/mol
LogP8.82
Rot. Bonds8

About [2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate

[2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate (PubChem CID 87584123) has the molecular formula C41H34O6S2 and a molecular weight of 686.85 g/mol. Its IUPAC name is [2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate
PubChem CID87584123
Molecular FormulaC41H34O6S2
Molecular Weight686.85 g/mol
Exact Mass686.18
IUPAC Name[2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate
SMILESCc1cc(C2(c3ccc(OS(=O)(=O)c4ccccc4C)c(C)c3)c3ccccc3-c3ccccc32)ccc1OS(=O)(=O)c1ccccc1C
InChIInChI=1S/C41H34O6S2/c1-27-13-5-11-19-39(27)48(42,43)46-37-23-21-31(25-29(37)3)41(35-17-9-7-15-33(35)34-16-8-10-18-36(34)41)32-22-24-38(30(4)26-32)47-49(44,45)40-20-12-6-14-28(40)2/h5-26H,1-4H3
InChIKeyGDQORNWKVFEWQJ-UHFFFAOYSA-N
XLogP8.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.85
LogP ≤ 58.82
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-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate?
The IUPAC name of [2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate (CID 87584123) is [2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate.
What is the SMILES notation for [2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate?
The canonical SMILES for [2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate is Cc1cc(C2(c3ccc(OS(=O)(=O)c4ccccc4C)c(C)c3)c3ccccc3-c3ccccc32)ccc1OS(=O)(=O)c1ccccc1C.
What is the InChIKey of [2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate?
The InChIKey is GDQORNWKVFEWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34O6S2/c1-27-13-5-11-19-39(27)48(42,43)46-37-23-21-31(25-29(37)3)41(35-17-9-7-15-33(35)34-16-8-10-18-36(34)41)32-22-24-38(30(4)26-32)47-49(44,45)40-20-12-6-14-28(40)2/h5-26H,1-4H3.
What are the key properties of [2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate?
[2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate has a molecular weight of 686.85 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[9-[3-methyl-4-(2-methylphenyl)sulfonyloxyphenyl]fluoren-9-yl]phenyl] 2-methylbenzenesulfonate is sourced from PubChem (CID 87584123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).