(3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide

C16H14FNO4S — CID 12987302

IUPAC(3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide
SMILESO=S1(=O)OC[C@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@H]21
InChIInChI=1S/C16H14FNO4S/c17-12-8-6-11(7-9-12)15-16-14(10-21-23(16,19)20)22-18(15)13-4-2-1-3-5-13/h1-9,14-16H,10H2/t14-,15+,16+/m1/s1
InChIKeyDZNWSOUZZXTMTH-PMPSAXMXSA-N
MW335.36 g/mol
LogP2.42
Rot. Bonds2

About (3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide

(3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide (PubChem CID 12987302) has the molecular formula C16H14FNO4S and a molecular weight of 335.36 g/mol. Its IUPAC name is (3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide.

Molecular Properties

Compound Name(3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide
PubChem CID12987302
Molecular FormulaC16H14FNO4S
Molecular Weight335.36 g/mol
Exact Mass335.06
IUPAC Name(3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide
SMILESO=S1(=O)OC[C@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@H]21
InChIInChI=1S/C16H14FNO4S/c17-12-8-6-11(7-9-12)15-16-14(10-21-23(16,19)20)22-18(15)13-4-2-1-3-5-13/h1-9,14-16H,10H2/t14-,15+,16+/m1/s1
InChIKeyDZNWSOUZZXTMTH-PMPSAXMXSA-N
XLogP2.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide 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

(3S,3aR,6aR)-3-(3-methylphenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide
CID 12987305
(3S,3aR,6aR)-3,5-bis(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7321631
(3S,3aS,6aR)-3-(4-fluorophenyl)-5-(4-morpholin-4-ylphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 6561191
(3R,3aR,6aR)-3-(4-fluorophenyl)-5-(2-methylpropyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 7455059
(3R,3aS,6aR)-2,3-diphenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 1384542
3-(4-fluorophenyl)-5-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 2867394
5-(3,4-dimethylphenyl)-3-(4-fluorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 3576414
(3R,3aR,6aR)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98131611
(3R,3aS,6aR)-5-(4-fluorophenyl)-3-(4-methoxyphenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 986938
(3S,4S,5R)-4-[(4-fluorophenyl)carbamoyl]-2,3-diphenyl-1,2-oxazolidine-5-carboxylic acid
CID 7353086
3-(4-fluorophenyl)-2,4-diphenyl-1,2,4-oxadiazolidin-5-one
CID 4020527
(3S,3aS,6aR)-3-(4-fluorophenyl)-5-(4-nitrophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 42044640

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide?
The IUPAC name of (3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide (CID 12987302) is (3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide.
What is the SMILES notation for (3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide?
The canonical SMILES for (3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide is O=S1(=O)OC[C@H]2ON(c3ccccc3)[C@@H](c3ccc(F)cc3)[C@H]21.
What is the InChIKey of (3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide?
The InChIKey is DZNWSOUZZXTMTH-PMPSAXMXSA-N. The full InChI is InChI=1S/C16H14FNO4S/c17-12-8-6-11(7-9-12)15-16-14(10-21-23(16,19)20)22-18(15)13-4-2-1-3-5-13/h1-9,14-16H,10H2/t14-,15+,16+/m1/s1.
What are the key properties of (3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide?
(3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide has a molecular weight of 335.36 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6aR)-3-(4-fluorophenyl)-2-phenyl-3,3a,6,6a-tetrahydrooxathiolo[3,4-d][1,2]oxazole 4,4-dioxide is sourced from PubChem (CID 12987302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).