[2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate

C24H24F3NO5S3 — CID 90745125

IUPAC[2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate
SMILESCC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc3nc(-c4ccc(SC(F)(F)F)cc4)sc3c2)CCO1
InChIInChI=1S/C24H24F3NO5S3/c1-23(2,3)20-12-15(10-11-32-20)22(29)33-36(30,31)17-8-9-18-19(13-17)34-21(28-18)14-4-6-16(7-5-14)35-24(25,26)27/h4-9,13,15,20H,10-12H2,1-3H3
InChIKeyMGVVATQDLZMRNO-UHFFFAOYSA-N
MW559.65 g/mol
LogP6.65
Rot. Bonds5

About [2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate

[2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate (PubChem CID 90745125) has the molecular formula C24H24F3NO5S3 and a molecular weight of 559.65 g/mol. Its IUPAC name is [2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate.

Molecular Properties

Compound Name[2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate
PubChem CID90745125
Molecular FormulaC24H24F3NO5S3
Molecular Weight559.65 g/mol
Exact Mass559.08
IUPAC Name[2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate
SMILESCC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc3nc(-c4ccc(SC(F)(F)F)cc4)sc3c2)CCO1
InChIInChI=1S/C24H24F3NO5S3/c1-23(2,3)20-12-15(10-11-32-20)22(29)33-36(30,31)17-8-9-18-19(13-17)34-21(28-18)14-4-6-16(7-5-14)35-24(25,26)27/h4-9,13,15,20H,10-12H2,1-3H3
InChIKeyMGVVATQDLZMRNO-UHFFFAOYSA-N
XLogP6.65
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The IUPAC name of [2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate (CID 90745125) is [2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate.
What is the SMILES notation for [2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The canonical SMILES for [2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate is CC(C)(C)C1CC(C(=O)OS(=O)(=O)c2ccc3nc(-c4ccc(SC(F)(F)F)cc4)sc3c2)CCO1.
What is the InChIKey of [2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate?
The InChIKey is MGVVATQDLZMRNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3NO5S3/c1-23(2,3)20-12-15(10-11-32-20)22(29)33-36(30,31)17-8-9-18-19(13-17)34-21(28-18)14-4-6-16(7-5-14)35-24(25,26)27/h4-9,13,15,20H,10-12H2,1-3H3.
What are the key properties of [2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate?
[2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate has a molecular weight of 559.65 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(trifluoromethylsulfanyl)phenyl]-1,3-benzothiazol-6-yl]sulfonyl 2-tert-butyloxane-4-carboxylate is sourced from PubChem (CID 90745125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).