cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol

C14H17FO5S2 — CID 102358947

IUPACcyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol
SMILESO=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)C1CCCCC1
InChIInChI=1S/C14H17FO5S2/c15-14(13(16)10-6-2-1-3-7-10)21(17,18)11-8-4-5-9-12(11)22(14,19)20/h4-5,8-10,13,16H,1-3,6-7H2
InChIKeyJSABEEGQLOBMLG-UHFFFAOYSA-N
MW348.42 g/mol
LogP1.81
Rot. Bonds2

About cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol

cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol (PubChem CID 102358947) has the molecular formula C14H17FO5S2 and a molecular weight of 348.42 g/mol. Its IUPAC name is cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol.

Molecular Properties

Compound Namecyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol
PubChem CID102358947
Molecular FormulaC14H17FO5S2
Molecular Weight348.42 g/mol
Exact Mass348.05
IUPAC Namecyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol
SMILESO=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)C1CCCCC1
InChIInChI=1S/C14H17FO5S2/c15-14(13(16)10-6-2-1-3-7-10)21(17,18)11-8-4-5-9-12(11)22(14,19)20/h4-5,8-10,13,16H,1-3,6-7H2
InChIKeyJSABEEGQLOBMLG-UHFFFAOYSA-N
XLogP1.81
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-1-(2-fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol
CID 45276055
(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-phenylmethanol
CID 58581817
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexan-1-ol
CID 101483657
2,2-Bis(benzenesulfonyl)-1-cyclohexyl-2-fluoroethanol
CID 101783929
1,1-Bis(benzenesulfonyl)-1-fluoro-4-phenylbutan-2-ol
CID 101783932
1-(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)nonan-1-ol
CID 135004518
(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)-(3-methylphenyl)methanol
CID 135005069
trans-(1R,2R)-2-[bis(benzenesulfonyl)-fluoromethyl]cyclohexan-1-ol
CID 135070507
5,5-Bis(benzenesulfonyl)-5-fluoro-4-phenylpentan-2-ol
CID 135070954
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
(1S,2R)-3-(benzenesulfonyl)-1-cyclohexyl-2-methylbut-3-en-1-ol
CID 134931126
alpha-(Phenylsulfonyldifluoromethyl)cyclohexanemethanol
CID 19804783

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol?
The IUPAC name of cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol (CID 102358947) is cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol.
What is the SMILES notation for cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol?
The canonical SMILES for cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol is O=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)C1CCCCC1.
What is the InChIKey of cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol?
The InChIKey is JSABEEGQLOBMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO5S2/c15-14(13(16)10-6-2-1-3-7-10)21(17,18)11-8-4-5-9-12(11)22(14,19)20/h4-5,8-10,13,16H,1-3,6-7H2.
What are the key properties of cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol?
cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol has a molecular weight of 348.42 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)methanol is sourced from PubChem (CID 102358947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).