(E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol

C16H13FO5S2 — CID 45276055

IUPAC(E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol
SMILESO=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)/C=C/c1ccccc1
InChIInChI=1S/C16H13FO5S2/c17-16(15(18)11-10-12-6-2-1-3-7-12)23(19,20)13-8-4-5-9-14(13)24(16,21)22/h1-11,15,18H/b11-10+
InChIKeyCPNFVIMJTYMGRW-ZHACJKMWSA-N
MW368.41 g/mol
LogP1.95
Rot. Bonds3

About (E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol

(E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol (PubChem CID 45276055) has the molecular formula C16H13FO5S2 and a molecular weight of 368.41 g/mol. Its IUPAC name is (E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol.

Molecular Properties

Compound Name(E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol
PubChem CID45276055
Molecular FormulaC16H13FO5S2
Molecular Weight368.41 g/mol
Exact Mass368.02
IUPAC Name(E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol
SMILESO=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)/C=C/c1ccccc1
InChIInChI=1S/C16H13FO5S2/c17-16(15(18)11-10-12-6-2-1-3-7-12)23(19,20)13-8-4-5-9-14(13)24(16,21)22/h1-11,15,18H/b11-10+
InChIKeyCPNFVIMJTYMGRW-ZHACJKMWSA-N
XLogP1.95
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol?
The IUPAC name of (E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol (CID 45276055) is (E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol.
What is the SMILES notation for (E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol?
The canonical SMILES for (E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol is O=S1(=O)c2ccccc2S(=O)(=O)C1(F)C(O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol?
The InChIKey is CPNFVIMJTYMGRW-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H13FO5S2/c17-16(15(18)11-10-12-6-2-1-3-7-12)23(19,20)13-8-4-5-9-14(13)24(16,21)22/h1-11,15,18H/b11-10+.
What are the key properties of (E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol?
(E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol has a molecular weight of 368.41 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-fluoro-1,1,3,3-tetraoxo-1λ6,3λ6-benzodithiol-2-yl)-3-phenylprop-2-en-1-ol is sourced from PubChem (CID 45276055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).