2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide

C12H11F3O5S2 — CID 90940684

IUPAC2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
SMILESO=S1(=O)C=C(c2ccc(OC(F)(F)F)cc2)S(=O)(=O)CCC1
InChIInChI=1S/C12H11F3O5S2/c13-12(14,15)20-10-4-2-9(3-5-10)11-8-21(16,17)6-1-7-22(11,18)19/h2-5,8H,1,6-7H2
InChIKeyDTGPZJQLCSOIOT-UHFFFAOYSA-N
MW356.34 g/mol
LogP2.12
Rot. Bonds2

About 2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide

2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide (PubChem CID 90940684) has the molecular formula C12H11F3O5S2 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
PubChem CID90940684
Molecular FormulaC12H11F3O5S2
Molecular Weight356.34 g/mol
Exact Mass356.00
IUPAC Name2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
SMILESO=S1(=O)C=C(c2ccc(OC(F)(F)F)cc2)S(=O)(=O)CCC1
InChIInChI=1S/C12H11F3O5S2/c13-12(14,15)20-10-4-2-9(3-5-10)11-8-21(16,17)6-1-7-22(11,18)19/h2-5,8H,1,6-7H2
InChIKeyDTGPZJQLCSOIOT-UHFFFAOYSA-N
XLogP2.12
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 164614309
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CID 9948470
1-[3-(Benzyldisulfanyl)prop-2-enylsulfinylmethyl]-4-methoxybenzene
CID 70683085
1-Methoxy-4-[[3-[(4-methoxyphenyl)methylsulfinyl]prop-1-enyldisulfanyl]methyl]benzene
CID 70683086
1-Methoxy-4-[3-(prop-2-enyldisulfanyl)prop-2-enylsulfinylmethyl]benzene
CID 70685172
2-(4-phenoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 9799171
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CID 9861729
2-(3-methoxyphenyl)-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
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CID 18958403
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2-(4-Methoxyphenyl)ethane-1-sulfonyl chloride
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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The IUPAC name of 2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide (CID 90940684) is 2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide.
What is the SMILES notation for 2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The canonical SMILES for 2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide is O=S1(=O)C=C(c2ccc(OC(F)(F)F)cc2)S(=O)(=O)CCC1.
What is the InChIKey of 2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
The InChIKey is DTGPZJQLCSOIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O5S2/c13-12(14,15)20-10-4-2-9(3-5-10)11-8-21(16,17)6-1-7-22(11,18)19/h2-5,8H,1,6-7H2.
What are the key properties of 2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide?
2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide has a molecular weight of 356.34 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide is sourced from PubChem (CID 90940684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).