(1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide

C23H22F5NO4S2 — CID 159413503

About (1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide

(1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide (PubChem CID 159413503) has the molecular formula C23H22F5NO4S2 and a molecular weight of 535.56 g/mol. Its IUPAC name is (1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide.

Molecular Properties

• Compound Name: (1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide
• PubChem CID: 159413503
• Molecular Formula: C23H22F5NO4S2
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.09
• IUPAC Name: (1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide
• SMILES: C=S1(=O)CC[C@H]2[C@H](CC[C@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@H]23)N1
• InChI: InChI=1S/C23H22F5NO4S2/c1-34(30)11-9-15-16-12-33-21-18(25)7-6-17(24)20(21)22(16,10-8-19(15)29-34)35(31,32)14-4-2-13(3-5-14)23(26,27)28/h2-7,15-16,19H,1,8-12H2,(H,29,30)/t15-,16-,19+,22-,34?/m1/s1
• InChIKey: COXBTGGIYZMPEN-ADOXHPENSA-N
• XLogP: 4.06
• TPSA: 72.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide?

The IUPAC name of (1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide (CID 159413503) is (1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide.

What is the SMILES notation for (1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide?

The canonical SMILES for (1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide is C=S1(=O)CC[C@H]2[C@H](CC[C@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@H]23)N1.

What is the InChIKey of (1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide?

The InChIKey is COXBTGGIYZMPEN-ADOXHPENSA-N. The full InChI is InChI=1S/C23H22F5NO4S2/c1-34(30)11-9-15-16-12-33-21-18(25)7-6-17(24)20(21)22(16,10-8-19(15)29-34)35(31,32)14-4-2-13(3-5-14)23(26,27)28/h2-7,15-16,19H,1,8-12H2,(H,29,30)/t15-,16-,19+,22-,34?/m1/s1.

What are the key properties of (1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide?

(1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide has a molecular weight of 535.56 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,7S,10R)-12,15-difluoro-5-methylidene-10-[4-(trifluoromethyl)phenyl]sulfonyl-17-oxa-5λ6-thia-6-azatetracyclo[8.8.0.02,7.011,16]octadeca-11,13,15-triene 5-oxide is sourced from PubChem (CID 159413503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).