(4-tert-butylphenyl) 2-oxochromene-6-sulfonate

C19H18O5S — CID 55559003

IUPAC(4-tert-butylphenyl) 2-oxochromene-6-sulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C19H18O5S/c1-19(2,3)14-5-7-15(8-6-14)24-25(21,22)16-9-10-17-13(12-16)4-11-18(20)23-17/h4-12H,1-3H3
InChIKeyZPKVUCLGKXYRNP-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.86
Rot. Bonds3

About (4-tert-butylphenyl) 2-oxochromene-6-sulfonate

(4-tert-butylphenyl) 2-oxochromene-6-sulfonate (PubChem CID 55559003) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2-oxochromene-6-sulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 2-oxochromene-6-sulfonate
PubChem CID55559003
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name(4-tert-butylphenyl) 2-oxochromene-6-sulfonate
SMILESCC(C)(C)c1ccc(OS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1
InChIInChI=1S/C19H18O5S/c1-19(2,3)14-5-7-15(8-6-14)24-25(21,22)16-9-10-17-13(12-16)4-11-18(20)23-17/h4-12H,1-3H3
InChIKeyZPKVUCLGKXYRNP-UHFFFAOYSA-N
XLogP3.86
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.86
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

(3-methylphenyl) 2-oxochromene-6-sulfonate
CID 13042915
6-tert-butylchromen-2-one
CID 11171674
6-(2-oxochromen-6-yl)sulfonylchromen-2-one
CID 15353044
N-methyl-2-oxochromene-6-sulfonamide
CID 43245047
(4-tert-butylphenyl) 3-carbamoyl-4-methylbenzenesulfonate
CID 46406425
(2-oxochromen-7-yl) 4-ethylbenzenesulfonate
CID 29346389
6-[tert-butyl(dimethyl)silyl]oxychromen-2-one
CID 57384052
N-[(4-methoxyphenyl)methyl]-2-oxochromene-6-sulfonamide
CID 42588667
(2-oxochromen-7-yl) 3-fluorobenzenesulfonate
CID 51168999
[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl] 2-oxochromene-6-sulfonate
CID 32955623
(4-acetylphenyl) 4-tert-butylbenzenesulfonate
CID 26946027
6-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]chromen-2-one
CID 30713933

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2-oxochromene-6-sulfonate?
The IUPAC name of (4-tert-butylphenyl) 2-oxochromene-6-sulfonate (CID 55559003) is (4-tert-butylphenyl) 2-oxochromene-6-sulfonate.
What is the SMILES notation for (4-tert-butylphenyl) 2-oxochromene-6-sulfonate?
The canonical SMILES for (4-tert-butylphenyl) 2-oxochromene-6-sulfonate is CC(C)(C)c1ccc(OS(=O)(=O)c2ccc3oc(=O)ccc3c2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 2-oxochromene-6-sulfonate?
The InChIKey is ZPKVUCLGKXYRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-19(2,3)14-5-7-15(8-6-14)24-25(21,22)16-9-10-17-13(12-16)4-11-18(20)23-17/h4-12H,1-3H3.
What are the key properties of (4-tert-butylphenyl) 2-oxochromene-6-sulfonate?
(4-tert-butylphenyl) 2-oxochromene-6-sulfonate has a molecular weight of 358.42 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 2-oxochromene-6-sulfonate is sourced from PubChem (CID 55559003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).