(5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene

C13H8F12O4S2 — CID 169488174

IUPAC(5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene
SMILESO=S(=O)(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)/C(=C1/C=CC=CC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H8F12O4S2/c14-10(15,16)9(11(17,18)19,12(20,21)22)6-30(26,27)8(7-4-2-1-3-5-7)31(28,29)13(23,24)25/h1-4H,5-6H2/b8-7+
InChIKeyVOSGZDUAXKMOCR-BQYQJAHWSA-N
MW520.31 g/mol
LogP4.74
Rot. Bonds4

About (5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene

(5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene (PubChem CID 169488174) has the molecular formula C13H8F12O4S2 and a molecular weight of 520.31 g/mol. Its IUPAC name is (5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene.

Molecular Properties

Compound Name(5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene
PubChem CID169488174
Molecular FormulaC13H8F12O4S2
Molecular Weight520.31 g/mol
Exact Mass519.97
IUPAC Name(5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene
SMILESO=S(=O)(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)/C(=C1/C=CC=CC1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H8F12O4S2/c14-10(15,16)9(11(17,18)19,12(20,21)22)6-30(26,27)8(7-4-2-1-3-5-7)31(28,29)13(23,24)25/h1-4H,5-6H2/b8-7+
InChIKeyVOSGZDUAXKMOCR-BQYQJAHWSA-N
XLogP4.74
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.31
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene?
The IUPAC name of (5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene (CID 169488174) is (5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene.
What is the SMILES notation for (5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene?
The canonical SMILES for (5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene is O=S(=O)(CC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)/C(=C1/C=CC=CC1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of (5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene?
The InChIKey is VOSGZDUAXKMOCR-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H8F12O4S2/c14-10(15,16)9(11(17,18)19,12(20,21)22)6-30(26,27)8(7-4-2-1-3-5-7)31(28,29)13(23,24)25/h1-4H,5-6H2/b8-7+.
What are the key properties of (5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene?
(5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene has a molecular weight of 520.31 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3,3,3-trifluoro-2,2-bis(trifluoromethyl)propyl]sulfonyl-(trifluoromethylsulfonyl)methylidene]cyclohexa-1,3-diene is sourced from PubChem (CID 169488174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).