3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one

C19H18O5S — CID 7246248

IUPAC3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one
SMILESCC(C)(C)c1cc(O)c2oc(=O)c(S(=O)(=O)c3ccccc3)cc2c1
InChIInChI=1S/C19H18O5S/c1-19(2,3)13-9-12-10-16(18(21)24-17(12)15(20)11-13)25(22,23)14-7-5-4-6-8-14/h4-11,20H,1-3H3
InChIKeyGJVNGFNHYIDXLC-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.63
Rot. Bonds2

About 3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one

3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one (PubChem CID 7246248) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one
PubChem CID7246248
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one
SMILESCC(C)(C)c1cc(O)c2oc(=O)c(S(=O)(=O)c3ccccc3)cc2c1
InChIInChI=1S/C19H18O5S/c1-19(2,3)13-9-12-10-16(18(21)24-17(12)15(20)11-13)25(22,23)14-7-5-4-6-8-14/h4-11,20H,1-3H3
InChIKeyGJVNGFNHYIDXLC-UHFFFAOYSA-N
XLogP3.63
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one?
The IUPAC name of 3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one (CID 7246248) is 3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one.
What is the SMILES notation for 3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one?
The canonical SMILES for 3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one is CC(C)(C)c1cc(O)c2oc(=O)c(S(=O)(=O)c3ccccc3)cc2c1.
What is the InChIKey of 3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one?
The InChIKey is GJVNGFNHYIDXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-19(2,3)13-9-12-10-16(18(21)24-17(12)15(20)11-13)25(22,23)14-7-5-4-6-8-14/h4-11,20H,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one?
3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one has a molecular weight of 358.42 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-6-tert-butyl-8-hydroxychromen-2-one is sourced from PubChem (CID 7246248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).