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

C14H11FO5S2 — CID 58581817

IUPAC(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol
SMILESO=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)c1ccccc1
InChIInChI=1S/C14H11FO5S2/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/h1-9,13,16H
InChIKeyYVVLDJPWGIYIJA-UHFFFAOYSA-N
MW342.37 g/mol
LogP1.60
Rot. Bonds2

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

(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol (PubChem CID 58581817) has the molecular formula C14H11FO5S2 and a molecular weight of 342.37 g/mol. Its IUPAC name is (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol.

Molecular Properties

Compound Name(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol
PubChem CID58581817
Molecular FormulaC14H11FO5S2
Molecular Weight342.37 g/mol
Exact Mass342.00
IUPAC Name(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol
SMILESO=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)c1ccccc1
InChIInChI=1S/C14H11FO5S2/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/h1-9,13,16H
InChIKeyYVVLDJPWGIYIJA-UHFFFAOYSA-N
XLogP1.60
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol?
The IUPAC name of (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol (CID 58581817) is (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol.
What is the SMILES notation for (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol?
The canonical SMILES for (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol is O=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)c1ccccc1.
What is the InChIKey of (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol?
The InChIKey is YVVLDJPWGIYIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FO5S2/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/h1-9,13,16H.
What are the key properties of (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol?
(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol has a molecular weight of 342.37 g/mol, XLogP of 1.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-phenylmethanol is sourced from PubChem (CID 58581817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).