2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate

C17H23BrO5S — CID 58623208

IUPAC2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate
SMILESCC(C)(C)COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C17H23BrO5S/c1-16(2,3)12-23-15(19)17(8-10-22-11-9-17)24(20,21)14-6-4-13(18)5-7-14/h4-7H,8-12H2,1-3H3
InChIKeyQLMNZEDYMGPVQZ-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.36
Rot. Bonds4

About 2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate

2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate (PubChem CID 58623208) has the molecular formula C17H23BrO5S and a molecular weight of 419.34 g/mol. Its IUPAC name is 2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate
PubChem CID58623208
Molecular FormulaC17H23BrO5S
Molecular Weight419.34 g/mol
Exact Mass418.04
IUPAC Name2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate
SMILESCC(C)(C)COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C17H23BrO5S/c1-16(2,3)12-23-15(19)17(8-10-22-11-9-17)24(20,21)14-6-4-13(18)5-7-14/h4-7H,8-12H2,1-3H3
InChIKeyQLMNZEDYMGPVQZ-UHFFFAOYSA-N
XLogP3.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-[(4-bromophenyl)sulfonyl]propanoate
CID 2054206
Methyl 2-(4-bromophenyl)sulfonyl-2-methylpropanoate
CID 53592635
Cyclopentanecarboxylic acid, 1-((4-bromophenyl)sulfonyl)-, methyl ester
CID 93548
Cyclopropanecarboxylic acid, 1-((4-bromophenyl)sulfonyl)-, methyl ester
CID 86450
Cyclobutanecarboxylic acid, 1-((4-bromophenyl)sulfonyl)-, methyl ester
CID 86464
Cyclohexanecarboxylic acid, 1-((4-bromophenyl)sulfonyl)-, methyl ester
CID 86465
(3,3-Dimethyl-2-oxobutyl) 1-(4-bromophenyl)sulfonylcyclopentane-1-carboxylate
CID 16292065
Methyl 4-(4-bromobenzenesulfonyl)butanoate
CID 43378400
Ethyl 2-[(4-bromophenyl)sulfonyl]propanoate
CID 11782207
Ethyl 4-(4-bromophenyl)sulfonylbutyrate
CID 17851898
4-(4-Bromophenyl)sulfonyl-4-(methylperoxymethyl)oxane
CID 20735534
4-(4-Bromophenyl)sulfonyloxane-4-carboxylic acid
CID 22485319

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate?
The IUPAC name of 2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate (CID 58623208) is 2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate.
What is the SMILES notation for 2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate?
The canonical SMILES for 2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate is CC(C)(C)COC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of 2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate?
The InChIKey is QLMNZEDYMGPVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO5S/c1-16(2,3)12-23-15(19)17(8-10-22-11-9-17)24(20,21)14-6-4-13(18)5-7-14/h4-7H,8-12H2,1-3H3.
What are the key properties of 2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate?
2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate has a molecular weight of 419.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate is sourced from PubChem (CID 58623208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).