6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide

C16H11F4NO4S — CID 69164826

IUPAC6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide
SMILESCC1(C)c2ccc(F)cc2S(=O)(=O)c2cc([N+](=O)[O-])c(C(F)(F)F)cc21
InChIInChI=1S/C16H11F4NO4S/c1-15(2)9-4-3-8(17)5-13(9)26(24,25)14-7-12(21(22)23)10(6-11(14)15)16(18,19)20/h3-7H,1-2H3
InChIKeyOVLXWZUVOZBQHQ-UHFFFAOYSA-N
MW389.33 g/mol
LogP4.22
Rot. Bonds1

About 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide

6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide (PubChem CID 69164826) has the molecular formula C16H11F4NO4S and a molecular weight of 389.33 g/mol. Its IUPAC name is 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide.

Molecular Properties

Compound Name6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide
PubChem CID69164826
Molecular FormulaC16H11F4NO4S
Molecular Weight389.33 g/mol
Exact Mass389.03
IUPAC Name6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide
SMILESCC1(C)c2ccc(F)cc2S(=O)(=O)c2cc([N+](=O)[O-])c(C(F)(F)F)cc21
InChIInChI=1S/C16H11F4NO4S/c1-15(2)9-4-3-8(17)5-13(9)26(24,25)14-7-12(21(22)23)10(6-11(14)15)16(18,19)20/h3-7H,1-2H3
InChIKeyOVLXWZUVOZBQHQ-UHFFFAOYSA-N
XLogP4.22
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)-3,4-dihydrothioxanthene 10,10-dioxide
CID 162584657
1,1,4,4-tetramethyl-6-nitro-7-(trifluoromethyl)-2,3-dihydronaphthalene
CID 11141139
1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
CID 134615299
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde
CID 171015249
(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268
5,5-dimethyl-1-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 68884160
4-nitro-2,5-bis(trifluoromethyl)aniline
CID 121234795
6-fluoro-9,9-dimethyl-2-(trifluoromethyl)thioxanthen-3-amine
CID 91587113
4-fluoro-1-(4-methylphenyl)-2-nitrobenzene
CID 67753587
2-methyl-2-[4-nitro-3-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 11536412
1,2,3,4,5-pentafluoro-6-(4-fluoro-2-nitrophenyl)benzene
CID 118826390

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide?
The IUPAC name of 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide (CID 69164826) is 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide.
What is the SMILES notation for 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide?
The canonical SMILES for 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide is CC1(C)c2ccc(F)cc2S(=O)(=O)c2cc([N+](=O)[O-])c(C(F)(F)F)cc21.
What is the InChIKey of 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide?
The InChIKey is OVLXWZUVOZBQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NO4S/c1-15(2)9-4-3-8(17)5-13(9)26(24,25)14-7-12(21(22)23)10(6-11(14)15)16(18,19)20/h3-7H,1-2H3.
What are the key properties of 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide?
6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide has a molecular weight of 389.33 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-9,9-dimethyl-3-nitro-2-(trifluoromethyl)thioxanthene 10,10-dioxide is sourced from PubChem (CID 69164826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).