3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate

C13H16BrClO4S — CID 66225554

IUPAC3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate
SMILESCC(C)(C)CCOC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16BrClO4S/c1-13(2,3)6-7-19-12(16)9-4-5-10(14)11(8-9)20(15,17)18/h4-5,8H,6-7H2,1-3H3
InChIKeyVKRCZCANUVBWQS-UHFFFAOYSA-N
MW383.69 g/mol
LogP3.97
Rot. Bonds4

About 3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate

3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate (PubChem CID 66225554) has the molecular formula C13H16BrClO4S and a molecular weight of 383.69 g/mol. Its IUPAC name is 3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate
PubChem CID66225554
Molecular FormulaC13H16BrClO4S
Molecular Weight383.69 g/mol
Exact Mass381.96
IUPAC Name3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate
SMILESCC(C)(C)CCOC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1
InChIInChI=1S/C13H16BrClO4S/c1-13(2,3)6-7-19-12(16)9-4-5-10(14)11(8-9)20(15,17)18/h4-5,8H,6-7H2,1-3H3
InChIKeyVKRCZCANUVBWQS-UHFFFAOYSA-N
XLogP3.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.69
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

propyl 4-bromo-3-chlorosulfonylbenzoate
CID 65396719
3,3-dimethylbutyl 3-chlorosulfonyl-4-methylbenzoate
CID 66226010
2-propan-2-yloxyethyl 4-bromo-3-chlorosulfonylbenzoate
CID 65375458
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
propyl 4-bromo-3-sulfamoylbenzoate
CID 60768976
potassium;2,5-bis(3,3-dimethylbutoxycarbonyl)benzenesulfonic acid;hydride
CID 173139336
3,3-dimethylbutyl 4-amino-3-methylbenzoate
CID 54957735
3,3-dimethylbutyl 3,4-dichloro-5-sulfamoylbenzoate
CID 66226465
hexyl 4-bromo-3-sulfamoylbenzoate
CID 60769028
3,3-dimethylbutyl 4-amino-3-hydroxybenzoate
CID 66226889
2-bromo-5-(diethylcarbamoyl)benzenesulfonyl chloride
CID 65369018
2-bromo-5-(3-methoxypropylcarbamoyl)benzenesulfonyl chloride
CID 65368304

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate?
The IUPAC name of 3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate (CID 66225554) is 3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate.
What is the SMILES notation for 3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate?
The canonical SMILES for 3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate is CC(C)(C)CCOC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1.
What is the InChIKey of 3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate?
The InChIKey is VKRCZCANUVBWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClO4S/c1-13(2,3)6-7-19-12(16)9-4-5-10(14)11(8-9)20(15,17)18/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate?
3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate has a molecular weight of 383.69 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 4-bromo-3-chlorosulfonylbenzoate is sourced from PubChem (CID 66225554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).