difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate

C9H6Cl2F2O3S — CID 175311729

IUPACdifluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate
SMILESO=S(=O)(C=Cc1c(Cl)cccc1Cl)OC(F)F
InChIInChI=1S/C9H6Cl2F2O3S/c10-7-2-1-3-8(11)6(7)4-5-17(14,15)16-9(12)13/h1-5,9H
InChIKeyIHTWUZKRCRVSHL-UHFFFAOYSA-N
MW303.11 g/mol
LogP3.53
Rot. Bonds4

About difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate

difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate (PubChem CID 175311729) has the molecular formula C9H6Cl2F2O3S and a molecular weight of 303.11 g/mol. Its IUPAC name is difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate.

Molecular Properties

Compound Namedifluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate
PubChem CID175311729
Molecular FormulaC9H6Cl2F2O3S
Molecular Weight303.11 g/mol
Exact Mass301.94
IUPAC Namedifluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate
SMILESO=S(=O)(C=Cc1c(Cl)cccc1Cl)OC(F)F
InChIInChI=1S/C9H6Cl2F2O3S/c10-7-2-1-3-8(11)6(7)4-5-17(14,15)16-9(12)13/h1-5,9H
InChIKeyIHTWUZKRCRVSHL-UHFFFAOYSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate?
The IUPAC name of difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate (CID 175311729) is difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate.
What is the SMILES notation for difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate?
The canonical SMILES for difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate is O=S(=O)(C=Cc1c(Cl)cccc1Cl)OC(F)F.
What is the InChIKey of difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate?
The InChIKey is IHTWUZKRCRVSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2F2O3S/c10-7-2-1-3-8(11)6(7)4-5-17(14,15)16-9(12)13/h1-5,9H.
What are the key properties of difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate?
difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate has a molecular weight of 303.11 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl 2-(2,6-dichlorophenyl)ethenesulfonate is sourced from PubChem (CID 175311729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).