(2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate

C17H17Br2ClO4S — CID 2800338

IUPAC(2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate
SMILESCOc1ccc(Br)cc1S(=O)(=O)Oc1c(Cl)cc(C(C)(C)C)cc1Br
InChIInChI=1S/C17H17Br2ClO4S/c1-17(2,3)10-7-12(19)16(13(20)8-10)24-25(21,22)15-9-11(18)5-6-14(15)23-4/h5-9H,1-4H3
InChIKeyDENMMFATUKIUKS-UHFFFAOYSA-N
MW512.65 g/mol
LogP5.94
Rot. Bonds4

About (2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate

(2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate (PubChem CID 2800338) has the molecular formula C17H17Br2ClO4S and a molecular weight of 512.65 g/mol. Its IUPAC name is (2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate.

Molecular Properties

Compound Name(2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate
PubChem CID2800338
Molecular FormulaC17H17Br2ClO4S
Molecular Weight512.65 g/mol
Exact Mass509.89
IUPAC Name(2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate
SMILESCOc1ccc(Br)cc1S(=O)(=O)Oc1c(Cl)cc(C(C)(C)C)cc1Br
InChIInChI=1S/C17H17Br2ClO4S/c1-17(2,3)10-7-12(19)16(13(20)8-10)24-25(21,22)15-9-11(18)5-6-14(15)23-4/h5-9H,1-4H3
InChIKeyDENMMFATUKIUKS-UHFFFAOYSA-N
XLogP5.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate?
The IUPAC name of (2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate (CID 2800338) is (2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate.
What is the SMILES notation for (2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate?
The canonical SMILES for (2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate is COc1ccc(Br)cc1S(=O)(=O)Oc1c(Cl)cc(C(C)(C)C)cc1Br.
What is the InChIKey of (2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate?
The InChIKey is DENMMFATUKIUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Br2ClO4S/c1-17(2,3)10-7-12(19)16(13(20)8-10)24-25(21,22)15-9-11(18)5-6-14(15)23-4/h5-9H,1-4H3.
What are the key properties of (2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate?
(2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate has a molecular weight of 512.65 g/mol, XLogP of 5.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-tert-butyl-6-chlorophenyl) 5-bromo-2-methoxybenzenesulfonate is sourced from PubChem (CID 2800338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).