(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate

C14H13BrO5S — CID 26944289

IUPAC(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate
SMILESCOc1cc(OC)cc(OS(=O)(=O)c2ccccc2Br)c1
InChIInChI=1S/C14H13BrO5S/c1-18-10-7-11(19-2)9-12(8-10)20-21(16,17)14-6-4-3-5-13(14)15/h3-9H,1-2H3
InChIKeyZDHIECNVWWDCRE-UHFFFAOYSA-N
MW373.22 g/mol
LogP3.23
Rot. Bonds5

About (3,5-dimethoxyphenyl) 2-bromobenzenesulfonate

(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate (PubChem CID 26944289) has the molecular formula C14H13BrO5S and a molecular weight of 373.22 g/mol. Its IUPAC name is (3,5-dimethoxyphenyl) 2-bromobenzenesulfonate.

Molecular Properties

Compound Name(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate
PubChem CID26944289
Molecular FormulaC14H13BrO5S
Molecular Weight373.22 g/mol
Exact Mass371.97
IUPAC Name(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate
SMILESCOc1cc(OC)cc(OS(=O)(=O)c2ccccc2Br)c1
InChIInChI=1S/C14H13BrO5S/c1-18-10-7-11(19-2)9-12(8-10)20-21(16,17)14-6-4-3-5-13(14)15/h3-9H,1-2H3
InChIKeyZDHIECNVWWDCRE-UHFFFAOYSA-N
XLogP3.23
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.22
LogP ≤ 53.23
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-methoxyphenyl) 2-bromobenzenesulfonate
CID 26946778
(4-fluorophenyl) 2-bromobenzenesulfonate
CID 71534263
(3,4-difluorophenyl) 2-bromobenzenesulfonate
CID 26943973
2-bromo-N-(3-bromo-5-methoxyphenyl)benzenesulfonamide
CID 82860132
(2,3,4,5,6-pentafluorophenyl) 2-bromobenzenesulfonate
CID 7330492
(2-ethoxyphenyl) 2-bromobenzenesulfonate
CID 26948942
(4-methoxyphenyl) 5-bromo-2,4-dimethylbenzenesulfonate
CID 146147483
(2-methoxy-4-prop-2-enylphenyl) 2-bromobenzenesulfonate
CID 26944326
(2-bromophenyl) 2-methoxy-4,5-dimethylbenzenesulfonate
CID 7574263
(3,5-dimethylphenyl) 2-bromo-4-methylbenzenesulfonate
CID 52567574
[4-(4-acetylpiperazin-1-yl)phenyl] 2-bromobenzenesulfonate
CID 31391128
(2-formyl-4-methylphenyl) 2-bromobenzenesulfonate
CID 25178275

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethoxyphenyl) 2-bromobenzenesulfonate?
The IUPAC name of (3,5-dimethoxyphenyl) 2-bromobenzenesulfonate (CID 26944289) is (3,5-dimethoxyphenyl) 2-bromobenzenesulfonate.
What is the SMILES notation for (3,5-dimethoxyphenyl) 2-bromobenzenesulfonate?
The canonical SMILES for (3,5-dimethoxyphenyl) 2-bromobenzenesulfonate is COc1cc(OC)cc(OS(=O)(=O)c2ccccc2Br)c1.
What is the InChIKey of (3,5-dimethoxyphenyl) 2-bromobenzenesulfonate?
The InChIKey is ZDHIECNVWWDCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO5S/c1-18-10-7-11(19-2)9-12(8-10)20-21(16,17)14-6-4-3-5-13(14)15/h3-9H,1-2H3.
What are the key properties of (3,5-dimethoxyphenyl) 2-bromobenzenesulfonate?
(3,5-dimethoxyphenyl) 2-bromobenzenesulfonate has a molecular weight of 373.22 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethoxyphenyl) 2-bromobenzenesulfonate is sourced from PubChem (CID 26944289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).