(2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate

C11H8BrClO3S2 — CID 26946854

IUPAC(2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C11H8BrClO3S2/c1-7-2-3-9(8(12)6-7)16-18(14,15)11-5-4-10(13)17-11/h2-6H,1H3
InChIKeyVKNWCYFXEHBXSN-UHFFFAOYSA-N
MW367.67 g/mol
LogP4.24
Rot. Bonds3

About (2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate

(2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate (PubChem CID 26946854) has the molecular formula C11H8BrClO3S2 and a molecular weight of 367.67 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate
PubChem CID26946854
Molecular FormulaC11H8BrClO3S2
Molecular Weight367.67 g/mol
Exact Mass365.88
IUPAC Name(2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate
SMILESCc1ccc(OS(=O)(=O)c2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C11H8BrClO3S2/c1-7-2-3-9(8(12)6-7)16-18(14,15)11-5-4-10(13)17-11/h2-6H,1H3
InChIKeyVKNWCYFXEHBXSN-UHFFFAOYSA-N
XLogP4.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.67
LogP ≤ 54.24
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

(4-methyl-2-nitrophenyl) 5-bromothiophene-2-sulfonate
CID 26528488
(2-bromo-4-methylphenyl) 2,5-dimethoxybenzenesulfonate
CID 26946866
(2-methoxy-4-prop-2-enylphenyl) 5-chlorothiophene-2-sulfonate
CID 26944316
(2-bromo-4-methylphenyl) 3-cyanobenzenesulfonate
CID 26946860
2-(2-bromo-4-methylphenoxy)-5-chlorobenzoic acid
CID 63461818
5-chloro-N-(2,5-dimethylphenyl)-N-methylthiophene-2-sulfonamide
CID 47310817
(2,4-dimethylphenyl) 5-(2-methyl-1,3-thiazol-4-yl)thiophene-2-sulfonate
CID 2795743
(6-ethyl-4-methyl-2-oxochromen-7-yl) 5-chlorothiophene-2-sulfonate
CID 8823386
2-bromo-4-methyl-1-[(2-methylpropan-2-yl)oxy]benzene
CID 117058856
N-(2-amino-4-methylphenyl)-5-chlorothiophene-2-sulfonamide
CID 43259125
3-bromo-4-(4-methylphenyl)sulfonyloxybenzoic acid
CID 45329423
N-(4-bromo-3-methylphenyl)-5-chlorothiophene-2-sulfonamide
CID 22774672

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate?
The IUPAC name of (2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate (CID 26946854) is (2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate.
What is the SMILES notation for (2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate?
The canonical SMILES for (2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate is Cc1ccc(OS(=O)(=O)c2ccc(Cl)s2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate?
The InChIKey is VKNWCYFXEHBXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO3S2/c1-7-2-3-9(8(12)6-7)16-18(14,15)11-5-4-10(13)17-11/h2-6H,1H3.
What are the key properties of (2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate?
(2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate has a molecular weight of 367.67 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) 5-chlorothiophene-2-sulfonate is sourced from PubChem (CID 26946854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).