(3-bromophenyl) 2,5-dimethoxybenzenesulfonate

C14H13BrO5S — CID 7574279

IUPAC(3-bromophenyl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2cccc(Br)c2)c1
InChIInChI=1S/C14H13BrO5S/c1-18-11-6-7-13(19-2)14(9-11)21(16,17)20-12-5-3-4-10(15)8-12/h3-9H,1-2H3
InChIKeyCYCDIBDBQRUFLW-UHFFFAOYSA-N
MW373.22 g/mol
LogP3.23
Rot. Bonds5

About (3-bromophenyl) 2,5-dimethoxybenzenesulfonate

(3-bromophenyl) 2,5-dimethoxybenzenesulfonate (PubChem CID 7574279) has the molecular formula C14H13BrO5S and a molecular weight of 373.22 g/mol. Its IUPAC name is (3-bromophenyl) 2,5-dimethoxybenzenesulfonate.

Molecular Properties

Compound Name(3-bromophenyl) 2,5-dimethoxybenzenesulfonate
PubChem CID7574279
Molecular FormulaC14H13BrO5S
Molecular Weight373.22 g/mol
Exact Mass371.97
IUPAC Name(3-bromophenyl) 2,5-dimethoxybenzenesulfonate
SMILESCOc1ccc(OC)c(S(=O)(=O)Oc2cccc(Br)c2)c1
InChIInChI=1S/C14H13BrO5S/c1-18-11-6-7-13(19-2)14(9-11)21(16,17)20-12-5-3-4-10(15)8-12/h3-9H,1-2H3
InChIKeyCYCDIBDBQRUFLW-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

(2,4,6-tribromophenyl) 2,5-dimethoxybenzenesulfonate
CID 138994822
(3-nitrophenyl) 5-bromo-2-methoxybenzenesulfonate
CID 26947556
(4-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 26946259
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(4-ethylphenyl) 5-bromo-2-methoxybenzenesulfonate
CID 39845885
(4-cyanophenyl) 2,5-dimethoxybenzenesulfonate
CID 2804187
(2-chlorophenyl) 2,5-dimethoxybenzenesulfonate
CID 172894052
dibenzofuran-2-yl 2,5-dimethoxybenzenesulfonate
CID 2133595
phenyl 2-methoxy-5-methylbenzenesulfonate
CID 166600539
N-[(5-bromo-2-methoxyphenyl)methyl]-2,5-dimethoxy-N-methylbenzenesulfonamide
CID 32941824
ethyl 2,5-dimethoxybenzenesulfonate
CID 164678093
(3-aminonaphthalen-2-yl) 5-bromo-2-methoxybenzenesulfonate
CID 20604808

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl) 2,5-dimethoxybenzenesulfonate?
The IUPAC name of (3-bromophenyl) 2,5-dimethoxybenzenesulfonate (CID 7574279) is (3-bromophenyl) 2,5-dimethoxybenzenesulfonate.
What is the SMILES notation for (3-bromophenyl) 2,5-dimethoxybenzenesulfonate?
The canonical SMILES for (3-bromophenyl) 2,5-dimethoxybenzenesulfonate is COc1ccc(OC)c(S(=O)(=O)Oc2cccc(Br)c2)c1.
What is the InChIKey of (3-bromophenyl) 2,5-dimethoxybenzenesulfonate?
The InChIKey is CYCDIBDBQRUFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrO5S/c1-18-11-6-7-13(19-2)14(9-11)21(16,17)20-12-5-3-4-10(15)8-12/h3-9H,1-2H3.
What are the key properties of (3-bromophenyl) 2,5-dimethoxybenzenesulfonate?
(3-bromophenyl) 2,5-dimethoxybenzenesulfonate 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-bromophenyl) 2,5-dimethoxybenzenesulfonate is sourced from PubChem (CID 7574279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).