[4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate

C27H17Br2F3O4S — CID 88917843

IUPAC[4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(C2(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)Oc3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C27H17Br2F3O4S/c1-16-2-4-17(5-3-16)26(18-6-10-21(11-7-18)36-37(33,34)27(30,31)32)24-14-19(28)8-12-22(24)23-13-9-20(29)15-25(23)35-26/h2-15H,1H3
InChIKeyISWVQHSGPSBGKH-UHFFFAOYSA-N
MW654.30 g/mol
LogP8.10
Rot. Bonds4

About [4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate

[4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate (PubChem CID 88917843) has the molecular formula C27H17Br2F3O4S and a molecular weight of 654.30 g/mol. Its IUPAC name is [4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate
PubChem CID88917843
Molecular FormulaC27H17Br2F3O4S
Molecular Weight654.30 g/mol
Exact Mass651.92
IUPAC Name[4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate
SMILESCc1ccc(C2(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)Oc3cc(Br)ccc3-c3ccc(Br)cc32)cc1
InChIInChI=1S/C27H17Br2F3O4S/c1-16-2-4-17(5-3-16)26(18-6-10-21(11-7-18)36-37(33,34)27(30,31)32)24-14-19(28)8-12-22(24)23-13-9-20(29)15-25(23)35-26/h2-15H,1H3
InChIKeyISWVQHSGPSBGKH-UHFFFAOYSA-N
XLogP8.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.30
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate (CID 88917843) is [4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate is Cc1ccc(C2(c3ccc(OS(=O)(=O)C(F)(F)F)cc3)Oc3cc(Br)ccc3-c3ccc(Br)cc32)cc1.
What is the InChIKey of [4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate?
The InChIKey is ISWVQHSGPSBGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Br2F3O4S/c1-16-2-4-17(5-3-16)26(18-6-10-21(11-7-18)36-37(33,34)27(30,31)32)24-14-19(28)8-12-22(24)23-13-9-20(29)15-25(23)35-26/h2-15H,1H3.
What are the key properties of [4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate?
[4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate has a molecular weight of 654.30 g/mol, XLogP of 8.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3,8-dibromo-6-(4-methylphenyl)benzo[c]chromen-6-yl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 88917843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).