2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene

C33H28Br2O6S2 — CID 25270921

IUPAC2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene
SMILESO=S(=O)=CCCCOc1ccccc1C1(c2ccccc2OCCCC=S(=O)=O)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C33H28Br2O6S2/c34-23-13-15-25-26-16-14-24(35)22-30(26)33(29(25)21-23,27-9-1-3-11-31(27)40-17-5-7-19-42(36)37)28-10-2-4-12-32(28)41-18-6-8-20-43(38)39/h1-4,9-16,19-22H,5-8,17-18H2
InChIKeyYAHNVULMCCMYQW-UHFFFAOYSA-N
MW744.52 g/mol
LogP7.26
Rot. Bonds12

About 2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene

2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene (PubChem CID 25270921) has the molecular formula C33H28Br2O6S2 and a molecular weight of 744.52 g/mol. Its IUPAC name is 2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene.

Molecular Properties

Compound Name2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene
PubChem CID25270921
Molecular FormulaC33H28Br2O6S2
Molecular Weight744.52 g/mol
Exact Mass741.97
IUPAC Name2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene
SMILESO=S(=O)=CCCCOc1ccccc1C1(c2ccccc2OCCCC=S(=O)=O)c2cc(Br)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C33H28Br2O6S2/c34-23-13-15-25-26-16-14-24(35)22-30(26)33(29(25)21-23,27-9-1-3-11-31(27)40-17-5-7-19-42(36)37)28-10-2-4-12-32(28)41-18-6-8-20-43(38)39/h1-4,9-16,19-22H,5-8,17-18H2
InChIKeyYAHNVULMCCMYQW-UHFFFAOYSA-N
XLogP7.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.52
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,7-Dibromo-4-(octyloxy)-9,9-diphenyl-fluorene
CID 102228343
2-Bromo-9,9-bis(4-butoxyphenyl)-fluorene
CID 154574400
2,7-Dibromo-9,9-bis(4-(6-bromohexyloxy)phenyl)-9h-fluorene
CID 102038547
2,7-Dibromo-9,9-bis(4-ethoxyphenyl)fluorene
CID 139257866
2,7-Dibromo-9,9-bis(4-hexoxyphenyl)fluorene
CID 22381653
2,7-Dibromo-9-(4-decoxyphenyl)-9-phenylfluorene
CID 22937086
2,7-Dibromo-9,9-bis(4-(2-ethoxyethoxy)phenyl)-9H-fluorene
CID 57996997
2,7-dibromo-9,9-bis[4-[(4E)-hepta-4,6-dienoxy]phenyl]fluorene
CID 58282067
2,7-dibromo-9-[4-[(4E)-hepta-4,6-dienoxy]phenyl]-9-[4-[(2E)-penta-2,4-dienoxy]phenyl]fluorene
CID 58282086
2,7-Dibromo-9,9-bis[2-(2-phenoxyethoxy)ethyl]fluorene
CID 58905890
2,7-Dibromo-9,9-bis[4-(octyloxy)phenyl]-9H-fluorene
CID 58918170
2-Bromo-9,9-bis[2-(2-phenoxyethoxy)ethyl]fluorene
CID 58978762

Frequently Asked Questions

What is the IUPAC name of 2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene?
The IUPAC name of 2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene (CID 25270921) is 2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene.
What is the SMILES notation for 2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene?
The canonical SMILES for 2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene is O=S(=O)=CCCCOc1ccccc1C1(c2ccccc2OCCCC=S(=O)=O)c2cc(Br)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene?
The InChIKey is YAHNVULMCCMYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Br2O6S2/c34-23-13-15-25-26-16-14-24(35)22-30(26)33(29(25)21-23,27-9-1-3-11-31(27)40-17-5-7-19-42(36)37)28-10-2-4-12-32(28)41-18-6-8-20-43(38)39/h1-4,9-16,19-22H,5-8,17-18H2.
What are the key properties of 2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene?
2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene has a molecular weight of 744.52 g/mol, XLogP of 7.26, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibromo-9,9-bis[2-(4-sulfonylbutoxy)phenyl]fluorene is sourced from PubChem (CID 25270921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).