5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one

C19H18O5S — CID 87573194

IUPAC5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(S(=O)(=O)c3ccc(C)cc3)cc(O)c12
InChIInChI=1S/C19H18O5S/c1-3-4-13-9-18(21)24-17-11-15(10-16(20)19(13)17)25(22,23)14-7-5-12(2)6-8-14/h5-11,20H,3-4H2,1-2H3
InChIKeyKVLIBRSMGGDMSW-UHFFFAOYSA-N
MW358.42 g/mol
LogP3.59
Rot. Bonds4

About 5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one

5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one (PubChem CID 87573194) has the molecular formula C19H18O5S and a molecular weight of 358.42 g/mol. Its IUPAC name is 5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one.

Molecular Properties

Compound Name5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one
PubChem CID87573194
Molecular FormulaC19H18O5S
Molecular Weight358.42 g/mol
Exact Mass358.09
IUPAC Name5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(S(=O)(=O)c3ccc(C)cc3)cc(O)c12
InChIInChI=1S/C19H18O5S/c1-3-4-13-9-18(21)24-17-11-15(10-16(20)19(13)17)25(22,23)14-7-5-12(2)6-8-14/h5-11,20H,3-4H2,1-2H3
InChIKeyKVLIBRSMGGDMSW-UHFFFAOYSA-N
XLogP3.59
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.59
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 5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one?
The IUPAC name of 5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one (CID 87573194) is 5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one.
What is the SMILES notation for 5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one?
The canonical SMILES for 5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(S(=O)(=O)c3ccc(C)cc3)cc(O)c12.
What is the InChIKey of 5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one?
The InChIKey is KVLIBRSMGGDMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5S/c1-3-4-13-9-18(21)24-17-11-15(10-16(20)19(13)17)25(22,23)14-7-5-12(2)6-8-14/h5-11,20H,3-4H2,1-2H3.
What are the key properties of 5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one?
5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one has a molecular weight of 358.42 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-7-(4-methylphenyl)sulfonyl-4-propylchromen-2-one is sourced from PubChem (CID 87573194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).