9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole

C22H23F6NO4S2 — CID 22603577

IUPAC9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole
SMILESCCCCCCCCn1c2cc(S(=O)(=O)C(F)(F)F)ccc2c2ccc(S(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C22H23F6NO4S2/c1-2-3-4-5-6-7-12-29-19-13-15(34(30,31)21(23,24)25)8-10-17(19)18-11-9-16(14-20(18)29)35(32,33)22(26,27)28/h8-11,13-14H,2-7,12H2,1H3
InChIKeyQRMYIEIDHGJTOZ-UHFFFAOYSA-N
MW543.55 g/mol
LogP6.74
Rot. Bonds9

About 9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole

9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole (PubChem CID 22603577) has the molecular formula C22H23F6NO4S2 and a molecular weight of 543.55 g/mol. Its IUPAC name is 9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole.

Molecular Properties

Compound Name9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole
PubChem CID22603577
Molecular FormulaC22H23F6NO4S2
Molecular Weight543.55 g/mol
Exact Mass543.10
IUPAC Name9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole
SMILESCCCCCCCCn1c2cc(S(=O)(=O)C(F)(F)F)ccc2c2ccc(S(=O)(=O)C(F)(F)F)cc21
InChIInChI=1S/C22H23F6NO4S2/c1-2-3-4-5-6-7-12-29-19-13-15(34(30,31)21(23,24)25)8-10-17(19)18-11-9-16(14-20(18)29)35(32,33)22(26,27)28/h8-11,13-14H,2-7,12H2,1H3
InChIKeyQRMYIEIDHGJTOZ-UHFFFAOYSA-N
XLogP6.74
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole?
The IUPAC name of 9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole (CID 22603577) is 9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole.
What is the SMILES notation for 9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole?
The canonical SMILES for 9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole is CCCCCCCCn1c2cc(S(=O)(=O)C(F)(F)F)ccc2c2ccc(S(=O)(=O)C(F)(F)F)cc21.
What is the InChIKey of 9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole?
The InChIKey is QRMYIEIDHGJTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F6NO4S2/c1-2-3-4-5-6-7-12-29-19-13-15(34(30,31)21(23,24)25)8-10-17(19)18-11-9-16(14-20(18)29)35(32,33)22(26,27)28/h8-11,13-14H,2-7,12H2,1H3.
What are the key properties of 9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole?
9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole has a molecular weight of 543.55 g/mol, XLogP of 6.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octyl-2,7-bis(trifluoromethylsulfonyl)carbazole is sourced from PubChem (CID 22603577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).