(3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate

C14H20BrNO4S — CID 21407805

IUPAC(3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate
SMILESCC(C)(C)N1COC(COS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H20BrNO4S/c1-14(2,3)16-8-12(19-10-16)9-20-21(17,18)13-6-4-11(15)5-7-13/h4-7,12H,8-10H2,1-3H3
InChIKeyGNIIMEXJDZWFAC-UHFFFAOYSA-N
MW378.29 g/mol
LogP2.61
Rot. Bonds4

About (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate

(3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate (PubChem CID 21407805) has the molecular formula C14H20BrNO4S and a molecular weight of 378.29 g/mol. Its IUPAC name is (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate.

Molecular Properties

Compound Name(3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate
PubChem CID21407805
Molecular FormulaC14H20BrNO4S
Molecular Weight378.29 g/mol
Exact Mass377.03
IUPAC Name(3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate
SMILESCC(C)(C)N1COC(COS(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C14H20BrNO4S/c1-14(2,3)16-8-12(19-10-16)9-20-21(17,18)13-6-4-11(15)5-7-13/h4-7,12H,8-10H2,1-3H3
InChIKeyGNIIMEXJDZWFAC-UHFFFAOYSA-N
XLogP2.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate?
The IUPAC name of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate (CID 21407805) is (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate.
What is the SMILES notation for (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate?
The canonical SMILES for (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate is CC(C)(C)N1COC(COS(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate?
The InChIKey is GNIIMEXJDZWFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4S/c1-14(2,3)16-8-12(19-10-16)9-20-21(17,18)13-6-4-11(15)5-7-13/h4-7,12H,8-10H2,1-3H3.
What are the key properties of (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate?
(3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate has a molecular weight of 378.29 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-1,3-oxazolidin-5-yl)methyl 4-bromobenzenesulfonate is sourced from PubChem (CID 21407805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).