(2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate

C15H15BrO4S — CID 7574262

IUPAC(2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate
SMILESCOc1cc(S(=O)(=O)Oc2ccccc2Br)c(C)cc1C
InChIInChI=1S/C15H15BrO4S/c1-10-8-11(2)15(9-14(10)19-3)21(17,18)20-13-7-5-4-6-12(13)16/h4-9H,1-3H3
InChIKeyQKQWIJDRRMZQFZ-UHFFFAOYSA-N
MW371.25 g/mol
LogP3.84
Rot. Bonds4

About (2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate

(2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate (PubChem CID 7574262) has the molecular formula C15H15BrO4S and a molecular weight of 371.25 g/mol. Its IUPAC name is (2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate.

Molecular Properties

Compound Name(2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate
PubChem CID7574262
Molecular FormulaC15H15BrO4S
Molecular Weight371.25 g/mol
Exact Mass369.99
IUPAC Name(2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate
SMILESCOc1cc(S(=O)(=O)Oc2ccccc2Br)c(C)cc1C
InChIInChI=1S/C15H15BrO4S/c1-10-8-11(2)15(9-14(10)19-3)21(17,18)20-13-7-5-4-6-12(13)16/h4-9H,1-3H3
InChIKeyQKQWIJDRRMZQFZ-UHFFFAOYSA-N
XLogP3.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.25
LogP ≤ 53.84
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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Related Compounds

(2-bromophenyl) 2-methoxy-4,5-dimethylbenzenesulfonate
CID 7574263
(2-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
(2-bromophenyl) 3,4-dimethoxybenzenesulfonate
CID 7574268
(2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 46823320
N-(2-bromophenyl)-4-methoxy-2,5-dimethylbenzenesulfonamide
CID 100729224
(4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 146147483
benzyl 4-(5-methoxy-2,4-dimethylphenyl)sulfonyloxybenzoate
CID 171699249
4-bromo-5-methoxy-2-methylbenzenesulfonamide
CID 154254262
1-bromo-2-methoxybenzene;ethane
CID 91096433
(2-methoxyphenyl) 2-methyl-5-nitrobenzenesulfonate
CID 26946746
(2-methylquinolin-8-yl) 2-bromobenzenesulfonate
CID 31391550
(2-fluorophenyl) 2-fluoro-4,5-dimethoxybenzenesulfonate
CID 35289930

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate?
The IUPAC name of (2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate (CID 7574262) is (2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate.
What is the SMILES notation for (2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate?
The canonical SMILES for (2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate is COc1cc(S(=O)(=O)Oc2ccccc2Br)c(C)cc1C.
What is the InChIKey of (2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate?
The InChIKey is QKQWIJDRRMZQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrO4S/c1-10-8-11(2)15(9-14(10)19-3)21(17,18)20-13-7-5-4-6-12(13)16/h4-9H,1-3H3.
What are the key properties of (2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate?
(2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate has a molecular weight of 371.25 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl) 5-methoxy-2,4-dimethylbenzenesulfonate is sourced from PubChem (CID 7574262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).