6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one

C23H24O5S — CID 58144800

IUPAC6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one
SMILESCc1c(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2oc(=O)ccc12
InChIInChI=1S/C23H24O5S/c1-15-18(9-11-21-19(15)10-12-22(25)28-21)13-20(24)17-7-5-16(6-8-17)14-29(26,27)23(2,3)4/h5-12H,13-14H2,1-4H3
InChIKeyACHJBIVPZPIDCS-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.24
Rot. Bonds5

About 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one

6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one (PubChem CID 58144800) has the molecular formula C23H24O5S and a molecular weight of 412.51 g/mol. Its IUPAC name is 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one.

Molecular Properties

Compound Name6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one
PubChem CID58144800
Molecular FormulaC23H24O5S
Molecular Weight412.51 g/mol
Exact Mass412.13
IUPAC Name6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one
SMILESCc1c(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2oc(=O)ccc12
InChIInChI=1S/C23H24O5S/c1-15-18(9-11-21-19(15)10-12-22(25)28-21)13-20(24)17-7-5-16(6-8-17)14-29(26,27)23(2,3)4/h5-12H,13-14H2,1-4H3
InChIKeyACHJBIVPZPIDCS-UHFFFAOYSA-N
XLogP4.24
TPSA81.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
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 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one?
The IUPAC name of 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one (CID 58144800) is 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one.
What is the SMILES notation for 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one?
The canonical SMILES for 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one is Cc1c(CC(=O)c2ccc(CS(=O)(=O)C(C)(C)C)cc2)ccc2oc(=O)ccc12.
What is the InChIKey of 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one?
The InChIKey is ACHJBIVPZPIDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O5S/c1-15-18(9-11-21-19(15)10-12-22(25)28-21)13-20(24)17-7-5-16(6-8-17)14-29(26,27)23(2,3)4/h5-12H,13-14H2,1-4H3.
What are the key properties of 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one?
6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one has a molecular weight of 412.51 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-(tert-butylsulfonylmethyl)phenyl]-2-oxoethyl]-5-methylchromen-2-one is sourced from PubChem (CID 58144800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).