(2-tert-butyl-4-oxochromen-6-yl) sulfamate

C13H15NO5S — CID 11808626

IUPAC(2-tert-butyl-4-oxochromen-6-yl) sulfamate
SMILESCC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1
InChIInChI=1S/C13H15NO5S/c1-13(2,3)12-7-10(15)9-6-8(19-20(14,16)17)4-5-11(9)18-12/h4-7H,1-3H3,(H2,14,16,17)
InChIKeyPGFMBHKYSULPEO-UHFFFAOYSA-N
MW297.33 g/mol
LogP1.67
Rot. Bonds2

About (2-tert-butyl-4-oxochromen-6-yl) sulfamate

(2-tert-butyl-4-oxochromen-6-yl) sulfamate (PubChem CID 11808626) has the molecular formula C13H15NO5S and a molecular weight of 297.33 g/mol. Its IUPAC name is (2-tert-butyl-4-oxochromen-6-yl) sulfamate.

Molecular Properties

Compound Name(2-tert-butyl-4-oxochromen-6-yl) sulfamate
PubChem CID11808626
Molecular FormulaC13H15NO5S
Molecular Weight297.33 g/mol
Exact Mass297.07
IUPAC Name(2-tert-butyl-4-oxochromen-6-yl) sulfamate
SMILESCC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1
InChIInChI=1S/C13H15NO5S/c1-13(2,3)12-7-10(15)9-6-8(19-20(14,16)17)4-5-11(9)18-12/h4-7H,1-3H3,(H2,14,16,17)
InChIKeyPGFMBHKYSULPEO-UHFFFAOYSA-N
XLogP1.67
TPSA99.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-tert-butyl-4-oxochromen-6-yl) sulfamate?
The IUPAC name of (2-tert-butyl-4-oxochromen-6-yl) sulfamate (CID 11808626) is (2-tert-butyl-4-oxochromen-6-yl) sulfamate.
What is the SMILES notation for (2-tert-butyl-4-oxochromen-6-yl) sulfamate?
The canonical SMILES for (2-tert-butyl-4-oxochromen-6-yl) sulfamate is CC(C)(C)c1cc(=O)c2cc(OS(N)(=O)=O)ccc2o1.
What is the InChIKey of (2-tert-butyl-4-oxochromen-6-yl) sulfamate?
The InChIKey is PGFMBHKYSULPEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5S/c1-13(2,3)12-7-10(15)9-6-8(19-20(14,16)17)4-5-11(9)18-12/h4-7H,1-3H3,(H2,14,16,17).
What are the key properties of (2-tert-butyl-4-oxochromen-6-yl) sulfamate?
(2-tert-butyl-4-oxochromen-6-yl) sulfamate has a molecular weight of 297.33 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-4-oxochromen-6-yl) sulfamate is sourced from PubChem (CID 11808626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).