(2-phenylphenyl) 2-bromobenzenesulfonate

C18H13BrO3S — CID 26946686

IUPAC(2-phenylphenyl) 2-bromobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccccc1)c1ccccc1Br
InChIInChI=1S/C18H13BrO3S/c19-16-11-5-7-13-18(16)23(20,21)22-17-12-6-4-10-15(17)14-8-2-1-3-9-14/h1-13H
InChIKeyMXLJHUKCWYGAKR-UHFFFAOYSA-N
MW389.27 g/mol
LogP4.88
Rot. Bonds4

About (2-phenylphenyl) 2-bromobenzenesulfonate

(2-phenylphenyl) 2-bromobenzenesulfonate (PubChem CID 26946686) has the molecular formula C18H13BrO3S and a molecular weight of 389.27 g/mol. Its IUPAC name is (2-phenylphenyl) 2-bromobenzenesulfonate.

Molecular Properties

Compound Name(2-phenylphenyl) 2-bromobenzenesulfonate
PubChem CID26946686
Molecular FormulaC18H13BrO3S
Molecular Weight389.27 g/mol
Exact Mass387.98
IUPAC Name(2-phenylphenyl) 2-bromobenzenesulfonate
SMILESO=S(=O)(Oc1ccccc1-c1ccccc1)c1ccccc1Br
InChIInChI=1S/C18H13BrO3S/c19-16-11-5-7-13-18(16)23(20,21)22-17-12-6-4-10-15(17)14-8-2-1-3-9-14/h1-13H
InChIKeyMXLJHUKCWYGAKR-UHFFFAOYSA-N
XLogP4.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
(2-ethoxyphenyl) 2-bromobenzenesulfonate
CID 26948942
(2-phenylphenyl) 2-chloro-4-fluorobenzenesulfonate
CID 39977505
(2-phenylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35290770
2-Biphenylyl Sulfate Potassium Salt
CID 171369906
(4-fluorophenyl) 2-bromobenzenesulfonate
CID 71534263
[2-(benzylcarbamoyl)phenyl] 2-bromobenzenesulfonate
CID 31391053
(2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate
CID 7330492
(2-methylquinolin-8-yl) 2-bromobenzenesulfonate
CID 31391550
[2-(2-phenylphenyl)phenyl] methanesulfonate
CID 174491818
(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate
CID 26944289
methyl 4-(2-phenylphenoxy)sulfonylbenzoate
CID 26526975

Frequently Asked Questions

What is the IUPAC name of (2-phenylphenyl) 2-bromobenzenesulfonate?
The IUPAC name of (2-phenylphenyl) 2-bromobenzenesulfonate (CID 26946686) is (2-phenylphenyl) 2-bromobenzenesulfonate.
What is the SMILES notation for (2-phenylphenyl) 2-bromobenzenesulfonate?
The canonical SMILES for (2-phenylphenyl) 2-bromobenzenesulfonate is O=S(=O)(Oc1ccccc1-c1ccccc1)c1ccccc1Br.
What is the InChIKey of (2-phenylphenyl) 2-bromobenzenesulfonate?
The InChIKey is MXLJHUKCWYGAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO3S/c19-16-11-5-7-13-18(16)23(20,21)22-17-12-6-4-10-15(17)14-8-2-1-3-9-14/h1-13H.
What are the key properties of (2-phenylphenyl) 2-bromobenzenesulfonate?
(2-phenylphenyl) 2-bromobenzenesulfonate has a molecular weight of 389.27 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) 2-bromobenzenesulfonate is sourced from PubChem (CID 26946686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).