(2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate

C16H17BrO5S — CID 46823320

IUPAC(2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
SMILESCOc1cc(Br)c(S(=O)(=O)Oc2cccc(C)c2C)cc1OC
InChIInChI=1S/C16H17BrO5S/c1-10-6-5-7-13(11(10)2)22-23(18,19)16-9-15(21-4)14(20-3)8-12(16)17/h5-9H,1-4H3
InChIKeyFKBGALGRDIRFSX-UHFFFAOYSA-N
MW401.28 g/mol
LogP3.85
Rot. Bonds5

About (2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate

(2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate (PubChem CID 46823320) has the molecular formula C16H17BrO5S and a molecular weight of 401.28 g/mol. Its IUPAC name is (2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
PubChem CID46823320
Molecular FormulaC16H17BrO5S
Molecular Weight401.28 g/mol
Exact Mass400.00
IUPAC Name(2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
SMILESCOc1cc(Br)c(S(=O)(=O)Oc2cccc(C)c2C)cc1OC
InChIInChI=1S/C16H17BrO5S/c1-10-6-5-7-13(11(10)2)22-23(18,19)16-9-15(21-4)14(20-3)8-12(16)17/h5-9H,1-4H3
InChIKeyFKBGALGRDIRFSX-UHFFFAOYSA-N
XLogP3.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2,6-dimethylphenyl)-4,5-dimethoxybenzenesulfonamide
CID 27658198
(2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 27664128
(2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate
CID 7574262
(2,3-dimethylphenyl) 2-methoxy-4-nitrobenzenesulfonate
CID 39620320
(2-bromophenyl) 2-methoxy-4,5-dimethylbenzenesulfonate
CID 7574263
(2-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
1-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-7-methyl-2,3-dihydroindole
CID 112846336
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 55386916
1,2-dimethoxy-4-methyl-5-(2-methylphenyl)sulfonylbenzene
CID 23312101
(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35289930
2-bromo-N-(2,6-dichlorophenyl)-4,5-dimethoxybenzenesulfonamide
CID 112773648
2-bromo-4,5-dimethoxy-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55895758

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate?
The IUPAC name of (2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate (CID 46823320) is (2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate?
The canonical SMILES for (2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate is COc1cc(Br)c(S(=O)(=O)Oc2cccc(C)c2C)cc1OC.
What is the InChIKey of (2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate?
The InChIKey is FKBGALGRDIRFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO5S/c1-10-6-5-7-13(11(10)2)22-23(18,19)16-9-15(21-4)14(20-3)8-12(16)17/h5-9H,1-4H3.
What are the key properties of (2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate?
(2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate has a molecular weight of 401.28 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 46823320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).