(3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide

C15H17F3O4S — CID 70876547

IUPAC(3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide
SMILESCC(OC1=CC2OC/C=C\C=C/CS(=O)(=O)C2C=C1)C(F)(F)F
InChIInChI=1S/C15H17F3O4S/c1-11(15(16,17)18)22-12-6-7-14-13(10-12)21-8-4-2-3-5-9-23(14,19)20/h2-7,10-11,13-14H,8-9H2,1H3/b4-2-,5-3-
InChIKeyAVHUZCHCMRNDFC-JVLMNHKTSA-N
MW350.36 g/mol
LogP2.70
Rot. Bonds2

About (3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide

(3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide (PubChem CID 70876547) has the molecular formula C15H17F3O4S and a molecular weight of 350.36 g/mol. Its IUPAC name is (3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide.

Molecular Properties

Compound Name(3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide
PubChem CID70876547
Molecular FormulaC15H17F3O4S
Molecular Weight350.36 g/mol
Exact Mass350.08
IUPAC Name(3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide
SMILESCC(OC1=CC2OC/C=C\C=C/CS(=O)(=O)C2C=C1)C(F)(F)F
InChIInChI=1S/C15H17F3O4S/c1-11(15(16,17)18)22-12-6-7-14-13(10-12)21-8-4-2-3-5-9-23(14,19)20/h2-7,10-11,13-14H,8-9H2,1H3/b4-2-,5-3-
InChIKeyAVHUZCHCMRNDFC-JVLMNHKTSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide?
The IUPAC name of (3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide (CID 70876547) is (3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide.
What is the SMILES notation for (3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide?
The canonical SMILES for (3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide is CC(OC1=CC2OC/C=C\C=C/CS(=O)(=O)C2C=C1)C(F)(F)F.
What is the InChIKey of (3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide?
The InChIKey is AVHUZCHCMRNDFC-JVLMNHKTSA-N. The full InChI is InChI=1S/C15H17F3O4S/c1-11(15(16,17)18)22-12-6-7-14-13(10-12)21-8-4-2-3-5-9-23(14,19)20/h2-7,10-11,13-14H,8-9H2,1H3/b4-2-,5-3-.
What are the key properties of (3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide?
(3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide has a molecular weight of 350.36 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-11-(1,1,1-trifluoropropan-2-yloxy)-2,7,8a,12a-tetrahydro-1,8λ6-benzoxathiecine 8,8-dioxide is sourced from PubChem (CID 70876547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).