2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane

C25H26F16S — CID 59817062

IUPAC2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane
SMILESFC(F)(CCCCCCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CS1
InChIInChI=1S/C25H26F16S/c26-18(27,13-9-4-2-1-3-6-10-16-11-7-5-8-12-16)20(30,31)22(34,35)24(38,39)25(40,41)23(36,37)21(32,33)19(28,29)14-17-15-42-17/h5,7-8,11-12,17H,1-4,6,9-10,13-15H2
InChIKeyVUVGZVWOUSWPPD-UHFFFAOYSA-N
MW662.52 g/mol
LogP10.55
Rot. Bonds18

About 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane

2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane (PubChem CID 59817062) has the molecular formula C25H26F16S and a molecular weight of 662.52 g/mol. Its IUPAC name is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane.

Molecular Properties

Compound Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane
PubChem CID59817062
Molecular FormulaC25H26F16S
Molecular Weight662.52 g/mol
Exact Mass662.15
IUPAC Name2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane
SMILESFC(F)(CCCCCCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CS1
InChIInChI=1S/C25H26F16S/c26-18(27,13-9-4-2-1-3-6-10-16-11-7-5-8-12-16)20(30,31)22(34,35)24(38,39)25(40,41)23(36,37)21(32,33)19(28,29)14-17-15-42-17/h5,7-8,11-12,17H,1-4,6,9-10,13-15H2
InChIKeyVUVGZVWOUSWPPD-UHFFFAOYSA-N
XLogP10.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.52
LogP ≤ 510.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane 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

6,6,7,7,8,8,9,9,10,10,11,11,11-tridecafluoroundecylbenzene
CID 162538587
(6-chloro-3,3,4,4,5,5,6,6-octafluorohexyl)benzene
CID 15485608
2,2-difluoro-18-phenyloctadecanoic acid
CID 67701072
2,2-difluoro-14-phenyltetradecanoic acid
CID 67700090
1-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-henicosafluorotetradecyl)-4-iodobenzene
CID 162538584
27,27-dimethyloctacosylbenzene
CID 140589361
4-phenylbutylbenzene
CID 141301927
5-cyclopropylpentylbenzene
CID 91089836
N-benzyl-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-N-(5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecyl)dodecan-1-amine
CID 10653679
methane;4-phenylbutylbenzene
CID 173386802
hafnium;4-phenylbutylbenzene
CID 175889972
1-(1,1-difluoro-5-phenylpentyl)-4-(trifluoromethyl)benzene
CID 132538452

Frequently Asked Questions

What is the IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane?
The IUPAC name of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane (CID 59817062) is 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane.
What is the SMILES notation for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane?
The canonical SMILES for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane is FC(F)(CCCCCCCCc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC1CS1.
What is the InChIKey of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane?
The InChIKey is VUVGZVWOUSWPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F16S/c26-18(27,13-9-4-2-1-3-6-10-16-11-7-5-8-12-16)20(30,31)22(34,35)24(38,39)25(40,41)23(36,37)21(32,33)19(28,29)14-17-15-42-17/h5,7-8,11-12,17H,1-4,6,9-10,13-15H2.
What are the key properties of 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane?
2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane has a molecular weight of 662.52 g/mol, XLogP of 10.55, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-17-phenylheptadecyl)thiirane is sourced from PubChem (CID 59817062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).