(2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate

C15H14BrClO5S — CID 27664128

IUPAC(2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
SMILESCOc1cc(Br)c(S(=O)(=O)Oc2cc(C)ccc2Cl)cc1OC
InChIInChI=1S/C15H14BrClO5S/c1-9-4-5-11(17)12(6-9)22-23(18,19)15-8-14(21-3)13(20-2)7-10(15)16/h4-8H,1-3H3
InChIKeyKQJKVDTUSXZJOX-UHFFFAOYSA-N
MW421.70 g/mol
LogP4.20
Rot. Bonds5

About (2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate

(2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate (PubChem CID 27664128) has the molecular formula C15H14BrClO5S and a molecular weight of 421.70 g/mol. Its IUPAC name is (2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
PubChem CID27664128
Molecular FormulaC15H14BrClO5S
Molecular Weight421.70 g/mol
Exact Mass419.94
IUPAC Name(2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
SMILESCOc1cc(Br)c(S(=O)(=O)Oc2cc(C)ccc2Cl)cc1OC
InChIInChI=1S/C15H14BrClO5S/c1-9-4-5-11(17)12(6-9)22-23(18,19)15-8-14(21-3)13(20-2)7-10(15)16/h4-8H,1-3H3
InChIKeyKQJKVDTUSXZJOX-UHFFFAOYSA-N
XLogP4.20
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.70
LogP ≤ 54.20
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

(2,3-dimethylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 46823320
(2,5-dimethylphenyl) 2,4,5-trichlorobenzenesulfonate
CID 171326023
(2,5-dimethylphenyl) 2,5-dibromobenzenesulfonate
CID 21210257
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(2-methoxy-4-methylphenyl) 4-bromo-3-methylbenzenesulfonate
CID 30327307
(2-methoxy-4-methylphenyl) 6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonate
CID 47027372
(2-chloro-5-methylphenyl) 2-methyl-3-nitrobenzenesulfonate
CID 35298150
2-bromo-N-(2,6-dichlorophenyl)-4,5-dimethoxybenzenesulfonamide
CID 112773648
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
(2-methoxy-4-methylphenyl) 2,3,4-trifluorobenzenesulfonate
CID 30327256
bis(1-chloro-2-methoxy-4-methylbenzene);ethene;propane
CID 158628534
(4-cyano-2-ethoxyphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate
CID 55386916

Frequently Asked Questions

What is the IUPAC name of (2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate?
The IUPAC name of (2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate (CID 27664128) is (2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate?
The canonical SMILES for (2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate is COc1cc(Br)c(S(=O)(=O)Oc2cc(C)ccc2Cl)cc1OC.
What is the InChIKey of (2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate?
The InChIKey is KQJKVDTUSXZJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO5S/c1-9-4-5-11(17)12(6-9)22-23(18,19)15-8-14(21-3)13(20-2)7-10(15)16/h4-8H,1-3H3.
What are the key properties of (2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate?
(2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate has a molecular weight of 421.70 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-5-methylphenyl) 2-bromo-4,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 27664128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).