chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane

C15H13ClF4O4S2 — CID 158257882

IUPACchloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane
SMILESCC.O=C(c1ccccc1)c1c(F)c(F)c(S(=O)(=O)OCl)c(F)c1F.S
InChIInChI=1S/C13H5ClF4O4S.C2H6.H2S/c14-22-23(20,21)13-10(17)8(15)7(9(16)11(13)18)12(19)6-4-2-1-3-5-6;1-2;/h1-5H;1-2H3;1H2
InChIKeyGHMSRBPJGUNHJZ-UHFFFAOYSA-N
MW432.84 g/mol
LogP4.47
Rot. Bonds4

About chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane

chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane (PubChem CID 158257882) has the molecular formula C15H13ClF4O4S2 and a molecular weight of 432.84 g/mol. Its IUPAC name is chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane.

Molecular Properties

Compound Namechloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane
PubChem CID158257882
Molecular FormulaC15H13ClF4O4S2
Molecular Weight432.84 g/mol
Exact Mass431.99
IUPAC Namechloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane
SMILESCC.O=C(c1ccccc1)c1c(F)c(F)c(S(=O)(=O)OCl)c(F)c1F.S
InChIInChI=1S/C13H5ClF4O4S.C2H6.H2S/c14-22-23(20,21)13-10(17)8(15)7(9(16)11(13)18)12(19)6-4-2-1-3-5-6;1-2;/h1-5H;1-2H3;1H2
InChIKeyGHMSRBPJGUNHJZ-UHFFFAOYSA-N
XLogP4.47
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.84
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

diphenylmethanone;ethane
CID 158014879
1-[4-(4-benzoyl-2,3,5,6-tetrafluorophenyl)sulfanyl-2,3,5,6-tetrafluorophenyl]ethanone
CID 102099610
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
acetic acid;diphenylmethanone;hydrate
CID 161284686
benzene;tetrakis(diphenylmethanone);ethane;methoxymethane;tris(propan-2-one)
CID 160674424
diphenylmethanone
CID 3102
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243
bis(diphenylmethanone);dihydrochloride
CID 69107757
diphenylmethanone;gold
CID 174931146
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779
diphenylmethanone;ethane;toluene
CID 157406780

Frequently Asked Questions

What is the IUPAC name of chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane?
The IUPAC name of chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane (CID 158257882) is chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane.
What is the SMILES notation for chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane?
The canonical SMILES for chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane is CC.O=C(c1ccccc1)c1c(F)c(F)c(S(=O)(=O)OCl)c(F)c1F.S.
What is the InChIKey of chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane?
The InChIKey is GHMSRBPJGUNHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H5ClF4O4S.C2H6.H2S/c14-22-23(20,21)13-10(17)8(15)7(9(16)11(13)18)12(19)6-4-2-1-3-5-6;1-2;/h1-5H;1-2H3;1H2.
What are the key properties of chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane?
chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane has a molecular weight of 432.84 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 4-benzoyl-2,3,5,6-tetrafluorobenzenesulfonate;ethane;sulfane is sourced from PubChem (CID 158257882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).