2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride

C8H2ClF6IO2S — CID 134638251

IUPAC2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1c(I)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C8H2ClF6IO2S/c9-19(17,18)6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2H
InChIKeyFYPQHSHDOZYBJR-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.26
Rot. Bonds1

About 2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride

2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 134638251) has the molecular formula C8H2ClF6IO2S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride
PubChem CID134638251
Molecular FormulaC8H2ClF6IO2S
Molecular Weight438.51 g/mol
Exact Mass437.84
IUPAC Name2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1c(I)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C8H2ClF6IO2S/c9-19(17,18)6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2H
InChIKeyFYPQHSHDOZYBJR-UHFFFAOYSA-N
XLogP4.26
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride (CID 134638251) is 2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride is O=S(=O)(Cl)c1c(I)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is FYPQHSHDOZYBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2ClF6IO2S/c9-19(17,18)6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2H.
What are the key properties of 2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride?
2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 438.51 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-4,6-bis(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 134638251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).