[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

C23H15F2NO6S2 — CID 2115632

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C23H15F2NO6S2/c24-23(25)33-15-8-6-14(7-9-15)26-20(27)12-32-22(29)13-5-10-17-19(11-13)34(30,31)18-4-2-1-3-16(18)21(17)28/h1-11,23H,12H2,(H,26,27)
InChIKeyKKWJHQHBPOJXQN-UHFFFAOYSA-N
MW503.50 g/mol
LogP4.17
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (PubChem CID 2115632) has the molecular formula C23H15F2NO6S2 and a molecular weight of 503.50 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
PubChem CID2115632
Molecular FormulaC23H15F2NO6S2
Molecular Weight503.50 g/mol
Exact Mass503.03
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
SMILESO=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C23H15F2NO6S2/c24-23(25)33-15-8-6-14(7-9-15)26-20(27)12-32-22(29)13-5-10-17-19(11-13)34(30,31)18-4-2-1-3-16(18)21(17)28/h1-11,23H,12H2,(H,26,27)
InChIKeyKKWJHQHBPOJXQN-UHFFFAOYSA-N
XLogP4.17
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate (CID 2115632) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is O=C(COC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
The InChIKey is KKWJHQHBPOJXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2NO6S2/c24-23(25)33-15-8-6-14(7-9-15)26-20(27)12-32-22(29)13-5-10-17-19(11-13)34(30,31)18-4-2-1-3-16(18)21(17)28/h1-11,23H,12H2,(H,26,27).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate has a molecular weight of 503.50 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate is sourced from PubChem (CID 2115632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).