[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate

C16H17ClF3NO6S2 — CID 118540676

IUPAC[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(OS(=O)(=O)C(F)(F)F)C3)c2o1
InChIInChI=1S/C16H17ClF3NO6S2/c1-15(2,3)14-21-11-5-4-10(17)13(12(11)26-14)28(22,23)9-6-8(7-9)27-29(24,25)16(18,19)20/h4-5,8-9H,6-7H2,1-3H3
InChIKeyQXBUAUXNUGAXLH-UHFFFAOYSA-N
MW475.89 g/mol
LogP3.95
Rot. Bonds4

About [3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate

[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate (PubChem CID 118540676) has the molecular formula C16H17ClF3NO6S2 and a molecular weight of 475.89 g/mol. Its IUPAC name is [3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate
PubChem CID118540676
Molecular FormulaC16H17ClF3NO6S2
Molecular Weight475.89 g/mol
Exact Mass475.01
IUPAC Name[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate
SMILESCC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(OS(=O)(=O)C(F)(F)F)C3)c2o1
InChIInChI=1S/C16H17ClF3NO6S2/c1-15(2,3)14-21-11-5-4-10(17)13(12(11)26-14)28(22,23)9-6-8(7-9)27-29(24,25)16(18,19)20/h4-5,8-9H,6-7H2,1-3H3
InChIKeyQXBUAUXNUGAXLH-UHFFFAOYSA-N
XLogP3.95
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.89
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate?
The IUPAC name of [3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate (CID 118540676) is [3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate is CC(C)(C)c1nc2ccc(Cl)c(S(=O)(=O)C3CC(OS(=O)(=O)C(F)(F)F)C3)c2o1.
What is the InChIKey of [3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate?
The InChIKey is QXBUAUXNUGAXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3NO6S2/c1-15(2,3)14-21-11-5-4-10(17)13(12(11)26-14)28(22,23)9-6-8(7-9)27-29(24,25)16(18,19)20/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of [3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate?
[3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate has a molecular weight of 475.89 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-tert-butyl-6-chloro-1,3-benzoxazol-7-yl)sulfonyl]cyclobutyl] trifluoromethanesulfonate is sourced from PubChem (CID 118540676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).