1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride

C13H9Cl2F3O4S2 — CID 174560871

IUPAC1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride
SMILESO=S(=O)(Cl)Cl.O=S(=O)(c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H9F3O2S.Cl2O2S/c14-13(15,16)11-8-4-5-9-12(11)19(17,18)10-6-2-1-3-7-10;1-5(2,3)4/h1-9H;
InChIKeyMPVCWJRCPLGTSM-UHFFFAOYSA-N
MW421.25 g/mol
LogP4.25
Rot. Bonds2

About 1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride

1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride (PubChem CID 174560871) has the molecular formula C13H9Cl2F3O4S2 and a molecular weight of 421.25 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride.

Molecular Properties

Compound Name1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride
PubChem CID174560871
Molecular FormulaC13H9Cl2F3O4S2
Molecular Weight421.25 g/mol
Exact Mass419.93
IUPAC Name1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride
SMILESO=S(=O)(Cl)Cl.O=S(=O)(c1ccccc1)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H9F3O2S.Cl2O2S/c14-13(15,16)11-8-4-5-9-12(11)19(17,18)10-6-2-1-3-7-10;1-5(2,3)4/h1-9H;
InChIKeyMPVCWJRCPLGTSM-UHFFFAOYSA-N
XLogP4.25
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzenesulfonyl)-2-(trifluoromethyl)benzenesulfonyl chloride
CID 25189329
triphenyl-[2-(trifluoromethyl)phenyl]-λ4-sulfane
CID 175593185
1,2-bis(benzenesulfonyl)benzene
CID 19980733
1,2-bis(benzenesulfonyl)-3-[2,3-bis(benzenesulfonyl)phenyl]sulfanylbenzene;bis(2-(trifluoromethyl)benzenesulfonic acid)
CID 22630658
2-benzoyl-3-(trifluoromethyl)benzenesulfonyl chloride
CID 159729572
6-[2-(trifluoromethyl)phenyl]sulfonylquinazoline-2,4-diamine
CID 86119317
4-(benzenesulfonyl)-2-ethyl-5-(trifluoromethyl)benzoyl chloride
CID 18927333
1-(benzenesulfonyl)-2-[2-(benzenesulfonyl)phenyl]benzene
CID 19980732
1-(benzenesulfonyl)-3-chloro-2-fluorobenzene
CID 118451545
2,3-bis(trifluoromethyl)benzenesulfonyl chloride
CID 19430547
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
2-[4-(benzenesulfonyl)-3-chlorophenyl]-1,1,1-trifluoropropan-2-ol;2-[4-(benzenesulfonyl)phenyl]-1,1,1-trifluoropropan-2-ol;2-[4-(2-chlorophenyl)sulfonylphenyl]-1,1,1-trifluoropropan-2-ol;1-chloro-2-[4-(1,1,1,2-tetrafluoropropan-2-yl)phenyl]sulfonylbenzene;1,1,1-trifluoro-2-[4-(2-methylphenyl)sulfonylphenyl]propan-2-ol;1,1,1-trifluoro-2-[4-[2-(trifluoromethyl)phenyl]sulfonylphenyl]propan-2-ol
CID 157374222

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride?
The IUPAC name of 1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride (CID 174560871) is 1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride.
What is the SMILES notation for 1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride?
The canonical SMILES for 1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride is O=S(=O)(Cl)Cl.O=S(=O)(c1ccccc1)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride?
The InChIKey is MPVCWJRCPLGTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O2S.Cl2O2S/c14-13(15,16)11-8-4-5-9-12(11)19(17,18)10-6-2-1-3-7-10;1-5(2,3)4/h1-9H;.
What are the key properties of 1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride?
1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride has a molecular weight of 421.25 g/mol, XLogP of 4.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-2-(trifluoromethyl)benzene;sulfuryl dichloride is sourced from PubChem (CID 174560871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).