(2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate

C17H22O5S — CID 56549319

IUPAC(2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate
SMILESCC(C)CCS(=O)(=O)Oc1ccc2c(C(C)C)cc(=O)oc2c1
InChIInChI=1S/C17H22O5S/c1-11(2)7-8-23(19,20)22-13-5-6-14-15(12(3)4)10-17(18)21-16(14)9-13/h5-6,9-12H,7-8H2,1-4H3
InChIKeyXIERWKIVLCUQJB-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.67
Rot. Bonds6

About (2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate

(2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate (PubChem CID 56549319) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is (2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate.

Molecular Properties

Compound Name(2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate
PubChem CID56549319
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Name(2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate
SMILESCC(C)CCS(=O)(=O)Oc1ccc2c(C(C)C)cc(=O)oc2c1
InChIInChI=1S/C17H22O5S/c1-11(2)7-8-23(19,20)22-13-5-6-14-15(12(3)4)10-17(18)21-16(14)9-13/h5-6,9-12H,7-8H2,1-4H3
InChIKeyXIERWKIVLCUQJB-UHFFFAOYSA-N
XLogP3.67
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methyl-4-propan-2-ylchromen-2-one
CID 89182688
bis(4-methyl-2-oxochromen-7-yl) sulfate
CID 15217418
7-amino-4-propan-2-ylchromen-2-one
CID 134375353
(3-propan-2-ylphenyl) 3-methylbutane-1-sulfonate
CID 56549566
7-[(E)-2-(4-methoxyphenyl)ethenyl]-4-propan-2-ylchromen-2-one
CID 178110195
2-(2-oxo-4-propan-2-ylchromen-7-yl)oxy-N-phenylacetamide
CID 7700509
N-[2,6-di(propan-2-yl)phenyl]-2-(2-oxo-4-propan-2-ylchromen-7-yl)oxyacetamide
CID 29433605
potassium (4-methyl-2-oxochromen-7-yl) sulfate
CID 5044226
7-[(3-fluoro-4-methoxyphenyl)methoxy]-4-propan-2-ylchromen-2-one
CID 112788248
N-methyl-2-(2-oxo-4-propan-2-ylchromen-7-yl)oxy-N-phenylacetamide
CID 29433424
(4-methyl-2-oxochromen-7-yl) trifluoromethanesulfonate
CID 59776431
(2-oxo-4-propan-2-ylchromen-7-yl) 2-chloro-4-nitrobenzoate
CID 8879934

Frequently Asked Questions

What is the IUPAC name of (2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate?
The IUPAC name of (2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate (CID 56549319) is (2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate.
What is the SMILES notation for (2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate?
The canonical SMILES for (2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate is CC(C)CCS(=O)(=O)Oc1ccc2c(C(C)C)cc(=O)oc2c1.
What is the InChIKey of (2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate?
The InChIKey is XIERWKIVLCUQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-11(2)7-8-23(19,20)22-13-5-6-14-15(12(3)4)10-17(18)21-16(14)9-13/h5-6,9-12H,7-8H2,1-4H3.
What are the key properties of (2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate?
(2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate has a molecular weight of 338.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-4-propan-2-ylchromen-7-yl) 3-methylbutane-1-sulfonate is sourced from PubChem (CID 56549319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).