2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid

C19H14Cl2F3NO8S2 — CID 172748706

IUPAC2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid
SMILESCC(C)c1cc(OS(=O)(=O)C(F)(F)F)cc2c1C(=O)N(Cc1ccc(Cl)c(C(=O)O)c1Cl)S2(=O)=O
InChIInChI=1S/C19H14Cl2F3NO8S2/c1-8(2)11-5-10(33-35(31,32)19(22,23)24)6-13-14(11)17(26)25(34(13,29)30)7-9-3-4-12(20)15(16(9)21)18(27)28/h3-6,8H,7H2,1-2H3,(H,27,28)
InChIKeyKBQACAGNTFASNP-UHFFFAOYSA-N
MW576.35 g/mol
LogP4.39
Rot. Bonds6

About 2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid

2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid (PubChem CID 172748706) has the molecular formula C19H14Cl2F3NO8S2 and a molecular weight of 576.35 g/mol. Its IUPAC name is 2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid
PubChem CID172748706
Molecular FormulaC19H14Cl2F3NO8S2
Molecular Weight576.35 g/mol
Exact Mass574.95
IUPAC Name2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid
SMILESCC(C)c1cc(OS(=O)(=O)C(F)(F)F)cc2c1C(=O)N(Cc1ccc(Cl)c(C(=O)O)c1Cl)S2(=O)=O
InChIInChI=1S/C19H14Cl2F3NO8S2/c1-8(2)11-5-10(33-35(31,32)19(22,23)24)6-13-14(11)17(26)25(34(13,29)30)7-9-3-4-12(20)15(16(9)21)18(27)28/h3-6,8H,7H2,1-2H3,(H,27,28)
InChIKeyKBQACAGNTFASNP-UHFFFAOYSA-N
XLogP4.39
TPSA135.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.35
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid?
The IUPAC name of 2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid (CID 172748706) is 2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid?
The canonical SMILES for 2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid is CC(C)c1cc(OS(=O)(=O)C(F)(F)F)cc2c1C(=O)N(Cc1ccc(Cl)c(C(=O)O)c1Cl)S2(=O)=O.
What is the InChIKey of 2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid?
The InChIKey is KBQACAGNTFASNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3NO8S2/c1-8(2)11-5-10(33-35(31,32)19(22,23)24)6-13-14(11)17(26)25(34(13,29)30)7-9-3-4-12(20)15(16(9)21)18(27)28/h3-6,8H,7H2,1-2H3,(H,27,28).
What are the key properties of 2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid?
2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid has a molecular weight of 576.35 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[[1,1,3-trioxo-4-propan-2-yl-6-(trifluoromethylsulfonyloxy)-1,2-benzothiazol-2-yl]methyl]benzoic acid is sourced from PubChem (CID 172748706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).