(2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate

C26H20BrNO3S — CID 156677149

IUPAC(2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cc(-n3c4ccccc4c4ccccc43)ccc2Br)cc1
InChIInChI=1S/C26H20BrNO3S/c1-18-10-13-21(14-11-18)32(29,30)31-17-19-16-20(12-15-24(19)27)28-25-8-4-2-6-22(25)23-7-3-5-9-26(23)28/h2-16H,17H2,1H3
InChIKeyYECBPCRKEOMSBX-UHFFFAOYSA-N
MW506.42 g/mol
LogP6.76
Rot. Bonds5

About (2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate

(2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate (PubChem CID 156677149) has the molecular formula C26H20BrNO3S and a molecular weight of 506.42 g/mol. Its IUPAC name is (2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate
PubChem CID156677149
Molecular FormulaC26H20BrNO3S
Molecular Weight506.42 g/mol
Exact Mass505.03
IUPAC Name(2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCc2cc(-n3c4ccccc4c4ccccc43)ccc2Br)cc1
InChIInChI=1S/C26H20BrNO3S/c1-18-10-13-21(14-11-18)32(29,30)31-17-19-16-20(12-15-24(19)27)28-25-8-4-2-6-22(25)23-7-3-5-9-26(23)28/h2-16H,17H2,1H3
InChIKeyYECBPCRKEOMSBX-UHFFFAOYSA-N
XLogP6.76
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.42
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate 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

3-(3-carbazol-9-ylcarbazol-9-yl)-9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazole
CID 24814813
3-[3-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]carbazol-9-yl]-9-[9-[9-[9-(4-methylphenyl)sulfonylcarbazol-3-yl]carbazol-3-yl]carbazol-3-yl]carbazole
CID 25209134
quinolin-4-ylmethyl 4-methylbenzenesulfonate
CID 171784161
9-[9-[4-[4-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]-3-(3-methylcarbazol-9-yl)-6-phenylcarbazole
CID 121444321
2,7-di(carbazol-9-yl)-9,9-dimethyl-10-(4-methylphenyl)sulfonylacridine
CID 134237381
3-(1-methylindol-3-yl)propyl 4-methylbenzenesulfonate
CID 19979348
(1-oxopyrrolo[1,2-a]indol-4-yl) 4-methylbenzenesulfonate
CID 15032223
(4-phenylphenyl)methyl 4-methylbenzenesulfonate
CID 102437017
9-[9-[4-[4-[3-(3,6-diphenylcarbazol-9-yl)carbazol-9-yl]phenyl]sulfonylphenyl]carbazol-3-yl]-3,6-diphenylcarbazole
CID 118033411
20-(4-bromo-3-fluorophenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 172522385
3-methyl-9-(4-methylphenyl)-6-[9-(4-methylphenyl)-6-[9-(4-methylphenyl)carbazol-3-yl]carbazol-3-yl]carbazole
CID 70866701
9-[4-carbazol-9-yl-2-(4-methylphenyl)phenyl]carbazole
CID 59742176

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate?
The IUPAC name of (2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate (CID 156677149) is (2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for (2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate?
The canonical SMILES for (2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCc2cc(-n3c4ccccc4c4ccccc43)ccc2Br)cc1.
What is the InChIKey of (2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate?
The InChIKey is YECBPCRKEOMSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrNO3S/c1-18-10-13-21(14-11-18)32(29,30)31-17-19-16-20(12-15-24(19)27)28-25-8-4-2-6-22(25)23-7-3-5-9-26(23)28/h2-16H,17H2,1H3.
What are the key properties of (2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate?
(2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate has a molecular weight of 506.42 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-carbazol-9-ylphenyl)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 156677149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).