4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid

C12H13BrO5S — CID 22485319

IUPAC4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C12H13BrO5S/c13-9-1-3-10(4-2-9)19(16,17)12(11(14)15)5-7-18-8-6-12/h1-4H,5-8H2,(H,14,15)
InChIKeyCKWFMUNLAGQDAD-UHFFFAOYSA-N
MW349.20 g/mol
LogP1.86
Rot. Bonds3

About 4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid

4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid (PubChem CID 22485319) has the molecular formula C12H13BrO5S and a molecular weight of 349.20 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid
PubChem CID22485319
Molecular FormulaC12H13BrO5S
Molecular Weight349.20 g/mol
Exact Mass347.97
IUPAC Name4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid
SMILESO=C(O)C1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C12H13BrO5S/c13-9-1-3-10(4-2-9)19(16,17)12(11(14)15)5-7-18-8-6-12/h1-4H,5-8H2,(H,14,15)
InChIKeyCKWFMUNLAGQDAD-UHFFFAOYSA-N
XLogP1.86
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid?
The IUPAC name of 4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid (CID 22485319) is 4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid.
What is the SMILES notation for 4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid?
The canonical SMILES for 4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid is O=C(O)C1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid?
The InChIKey is CKWFMUNLAGQDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO5S/c13-9-1-3-10(4-2-9)19(16,17)12(11(14)15)5-7-18-8-6-12/h1-4H,5-8H2,(H,14,15).
What are the key properties of 4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid?
4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid has a molecular weight of 349.20 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfonyloxane-4-carboxylic acid is sourced from PubChem (CID 22485319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).