tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate

C16H21BrO5S — CID 58623199

IUPACtert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C16H21BrO5S/c1-15(2,3)22-14(18)16(8-10-21-11-9-16)23(19,20)13-6-4-12(17)5-7-13/h4-7H,8-11H2,1-3H3
InChIKeyODZXIKJXHHKVFP-UHFFFAOYSA-N
MW405.31 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate

tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate (PubChem CID 58623199) has the molecular formula C16H21BrO5S and a molecular weight of 405.31 g/mol. Its IUPAC name is tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate
PubChem CID58623199
Molecular FormulaC16H21BrO5S
Molecular Weight405.31 g/mol
Exact Mass404.03
IUPAC Nametert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1
InChIInChI=1S/C16H21BrO5S/c1-15(2,3)22-14(18)16(8-10-21-11-9-16)23(19,20)13-6-4-12(17)5-7-13/h4-7H,8-11H2,1-3H3
InChIKeyODZXIKJXHHKVFP-UHFFFAOYSA-N
XLogP3.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate (CID 58623199) is tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate is CC(C)(C)OC(=O)C1(S(=O)(=O)c2ccc(Br)cc2)CCOCC1.
What is the InChIKey of tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate?
The InChIKey is ODZXIKJXHHKVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO5S/c1-15(2,3)22-14(18)16(8-10-21-11-9-16)23(19,20)13-6-4-12(17)5-7-13/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate?
tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate has a molecular weight of 405.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromophenyl)sulfonyloxane-4-carboxylate is sourced from PubChem (CID 58623199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).