3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride

C30H30BFO4S2 — CID 12735520

IUPAC3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride
SMILESCc1cc(C)c(B(c2ccc(S(=O)(=O)c3cccc(S(=O)(=O)F)c3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C30H30BFO4S2/c1-19-14-21(3)29(22(4)15-19)31(30-23(5)16-20(2)17-24(30)6)25-10-12-26(13-11-25)37(33,34)27-8-7-9-28(18-27)38(32,35)36/h7-18H,1-6H3
InChIKeyHVWMGELTDQACHA-UHFFFAOYSA-N
MW548.51 g/mol
LogP4.54
Rot. Bonds6

About 3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride

3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride (PubChem CID 12735520) has the molecular formula C30H30BFO4S2 and a molecular weight of 548.51 g/mol. Its IUPAC name is 3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride.

Molecular Properties

Compound Name3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride
PubChem CID12735520
Molecular FormulaC30H30BFO4S2
Molecular Weight548.51 g/mol
Exact Mass548.17
IUPAC Name3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride
SMILESCc1cc(C)c(B(c2ccc(S(=O)(=O)c3cccc(S(=O)(=O)F)c3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C30H30BFO4S2/c1-19-14-21(3)29(22(4)15-19)31(30-23(5)16-20(2)17-24(30)6)25-10-12-26(13-11-25)37(33,34)27-8-7-9-28(18-27)38(32,35)36/h7-18H,1-6H3
InChIKeyHVWMGELTDQACHA-UHFFFAOYSA-N
XLogP4.54
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride?
The IUPAC name of 3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride (CID 12735520) is 3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride.
What is the SMILES notation for 3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride?
The canonical SMILES for 3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride is Cc1cc(C)c(B(c2ccc(S(=O)(=O)c3cccc(S(=O)(=O)F)c3)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride?
The InChIKey is HVWMGELTDQACHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BFO4S2/c1-19-14-21(3)29(22(4)15-19)31(30-23(5)16-20(2)17-24(30)6)25-10-12-26(13-11-25)37(33,34)27-8-7-9-28(18-27)38(32,35)36/h7-18H,1-6H3.
What are the key properties of 3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride?
3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride has a molecular weight of 548.51 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]sulfonylbenzenesulfonyl fluoride is sourced from PubChem (CID 12735520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).