(4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate

C22H17FO5S2 — CID 171849237

IUPAC(4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate
SMILESCC(=O)c1ccc2cc3c(OS(=O)(=O)C(C)(F)C4CC4)ccc4c3c(c2c1)SC4=O
InChIInChI=1S/C22H17FO5S2/c1-11(24)12-3-4-13-10-17-18(28-30(26,27)22(2,23)14-5-6-14)8-7-15-19(17)20(16(13)9-12)29-21(15)25/h3-4,7-10,14H,5-6H2,1-2H3
InChIKeyYCZRPSUUBVCLPV-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.25
Rot. Bonds5

About (4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate

(4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate (PubChem CID 171849237) has the molecular formula C22H17FO5S2 and a molecular weight of 444.51 g/mol. Its IUPAC name is (4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate.

Molecular Properties

Compound Name(4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate
PubChem CID171849237
Molecular FormulaC22H17FO5S2
Molecular Weight444.51 g/mol
Exact Mass444.05
IUPAC Name(4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate
SMILESCC(=O)c1ccc2cc3c(OS(=O)(=O)C(C)(F)C4CC4)ccc4c3c(c2c1)SC4=O
InChIInChI=1S/C22H17FO5S2/c1-11(24)12-3-4-13-10-17-18(28-30(26,27)22(2,23)14-5-6-14)8-7-15-19(17)20(16(13)9-12)29-21(15)25/h3-4,7-10,14H,5-6H2,1-2H3
InChIKeyYCZRPSUUBVCLPV-UHFFFAOYSA-N
XLogP5.25
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

4-Fluoro-10-hydroxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
CID 171849192
(14-Oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,8,10,12-heptaen-10-yl) trifluoromethanesulfonate
CID 171849211
(4-Chloro-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) trifluoromethanesulfonate
CID 171849219
4-Fluoro-10-[methylidene-oxo-(trifluoromethyl)-lambda6-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
CID 171849221
4-Fluoro-10-methoxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
CID 171849238
4-Fluoro-10-[phosphanylidene(trifluoromethyl)-lambda4-sulfanyl]oxy-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-14-one
CID 175634020
[(4-Ethyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl)oxysulfanyl-difluoromethyl] hypofluorite
CID 175634115
(4-Acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1,1-difluoroethanesulfonate
CID 175634166
(2Z)-6-methoxy-2-[(E)-3-(3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)prop-2-enylidene]-1,1-dioxo-1-benzothiophen-3-one
CID 20643599
(2Z)-7-hydroxy-2-[(2E,4E)-5-(7-hydroxy-3-methyl-1,1-dioxobenzo[g][1]benzothiol-2-yl)-3-methylpenta-2,4-dienylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one
CID 53747606
7-hydroxy-2-[(1E,3E,5Z)-5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpenta-1,3-dienyl]-1,1-dioxobenzo[g][1]benzothiol-3-olate
CID 59042731
7-Hydroxy-2-[5-(7-hydroxy-1,1,3-trioxobenzo[g][1]benzothiol-2-ylidene)-3-methylpent-3-enylidene]-1,1-dioxobenzo[g][1]benzothiol-3-one
CID 90994956

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate?
The IUPAC name of (4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate (CID 171849237) is (4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate.
What is the SMILES notation for (4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate?
The canonical SMILES for (4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate is CC(=O)c1ccc2cc3c(OS(=O)(=O)C(C)(F)C4CC4)ccc4c3c(c2c1)SC4=O.
What is the InChIKey of (4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate?
The InChIKey is YCZRPSUUBVCLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FO5S2/c1-11(24)12-3-4-13-10-17-18(28-30(26,27)22(2,23)14-5-6-14)8-7-15-19(17)20(16(13)9-12)29-21(15)25/h3-4,7-10,14H,5-6H2,1-2H3.
What are the key properties of (4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate?
(4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate has a molecular weight of 444.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,3,5,7,9,11,13(16)-heptaen-10-yl) 1-cyclopropyl-1-fluoroethanesulfonate is sourced from PubChem (CID 171849237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).