3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one

C23H15ClF2O5S — CID 23114719

IUPAC3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one
SMILESCOc1oc2ccccc2c(=O)c1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClF2O5S/c1-30-23-20(21(27)16-4-2-3-5-19(16)31-23)22(17-12-14(25)8-11-18(17)26)32(28,29)15-9-6-13(24)7-10-15/h2-12,22H,1H3
InChIKeyYJKACZRRNNLHEZ-UHFFFAOYSA-N
MW476.88 g/mol
LogP5.30
Rot. Bonds5

About 3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one

3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one (PubChem CID 23114719) has the molecular formula C23H15ClF2O5S and a molecular weight of 476.88 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one
PubChem CID23114719
Molecular FormulaC23H15ClF2O5S
Molecular Weight476.88 g/mol
Exact Mass476.03
IUPAC Name3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one
SMILESCOc1oc2ccccc2c(=O)c1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H15ClF2O5S/c1-30-23-20(21(27)16-4-2-3-5-19(16)31-23)22(17-12-14(25)8-11-18(17)26)32(28,29)15-9-6-13(24)7-10-15/h2-12,22H,1H3
InChIKeyYJKACZRRNNLHEZ-UHFFFAOYSA-N
XLogP5.30
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.88
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one?
The IUPAC name of 3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one (CID 23114719) is 3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one is COc1oc2ccccc2c(=O)c1C(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one?
The InChIKey is YJKACZRRNNLHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClF2O5S/c1-30-23-20(21(27)16-4-2-3-5-19(16)31-23)22(17-12-14(25)8-11-18(17)26)32(28,29)15-9-6-13(24)7-10-15/h2-12,22H,1H3.
What are the key properties of 3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one?
3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one has a molecular weight of 476.88 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfonyl-(2,5-difluorophenyl)methyl]-2-methoxychromen-4-one is sourced from PubChem (CID 23114719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).