6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one

C22H24O5S — CID 15944755

IUPAC6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one
SMILESCCCCCCc1cc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2cc1O
InChIInChI=1S/C22H24O5S/c1-3-4-5-6-7-16-12-17-13-21(22(24)27-20(17)14-19(16)23)28(25,26)18-10-8-15(2)9-11-18/h8-14,23H,3-7H2,1-2H3
InChIKeyMTDNAJKLNBSOFO-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.76
Rot. Bonds7

About 6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one

6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one (PubChem CID 15944755) has the molecular formula C22H24O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is 6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one.

Molecular Properties

Compound Name6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one
PubChem CID15944755
Molecular FormulaC22H24O5S
Molecular Weight400.50 g/mol
Exact Mass400.13
IUPAC Name6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one
SMILESCCCCCCc1cc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2cc1O
InChIInChI=1S/C22H24O5S/c1-3-4-5-6-7-16-12-17-13-21(22(24)27-20(17)14-19(16)23)28(25,26)18-10-8-15(2)9-11-18/h8-14,23H,3-7H2,1-2H3
InChIKeyMTDNAJKLNBSOFO-UHFFFAOYSA-N
XLogP4.76
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one?
The IUPAC name of 6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one (CID 15944755) is 6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one.
What is the SMILES notation for 6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one?
The canonical SMILES for 6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one is CCCCCCc1cc2cc(S(=O)(=O)c3ccc(C)cc3)c(=O)oc2cc1O.
What is the InChIKey of 6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one?
The InChIKey is MTDNAJKLNBSOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O5S/c1-3-4-5-6-7-16-12-17-13-21(22(24)27-20(17)14-19(16)23)28(25,26)18-10-8-15(2)9-11-18/h8-14,23H,3-7H2,1-2H3.
What are the key properties of 6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one?
6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one has a molecular weight of 400.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hexyl-7-hydroxy-3-(4-methylphenyl)sulfonylchromen-2-one is sourced from PubChem (CID 15944755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).