3-Chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride

C8H5Cl2F3O3S — CID 146600916

IUPAC3-chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESCOC1=C(C=C(C=C1Cl)C(F)(F)F)S(=O)(=O)Cl
InChIInChI=1S/C8H5Cl2F3O3S/c1-16-7-5(9)2-4(8(11,12)13)3-6(7)17(10,14)15/h2-3H,1H3
InChIKeyONTIXEQYXULGKO-UHFFFAOYSA-N
MW309.09 g/mol
LogP3.40
Rot. Bonds2

About 3-Chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride

3-Chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride (PubChem CID 146600916) has the molecular formula C8H5Cl2F3O3S and a molecular weight of 309.09 g/mol. Its IUPAC name is 3-chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride.

Molecular Properties

Compound Name3-Chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride
PubChem CID146600916
Molecular FormulaC8H5Cl2F3O3S
Molecular Weight309.09 g/mol
Exact Mass307.93
IUPAC Name3-chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride
SMILESCOC1=C(C=C(C=C1Cl)C(F)(F)F)S(=O)(=O)Cl
InChIInChI=1S/C8H5Cl2F3O3S/c1-16-7-5(9)2-4(8(11,12)13)3-6(7)17(10,14)15/h2-3H,1H3
InChIKeyONTIXEQYXULGKO-UHFFFAOYSA-N
XLogP3.40
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity365

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.09
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-Chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride?
The IUPAC name of 3-Chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride (CID 146600916) is 3-chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride.
What is the SMILES notation for 3-Chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride?
The canonical SMILES for 3-Chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride is COC1=C(C=C(C=C1Cl)C(F)(F)F)S(=O)(=O)Cl.
What is the InChIKey of 3-Chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride?
The InChIKey is ONTIXEQYXULGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2F3O3S/c1-16-7-5(9)2-4(8(11,12)13)3-6(7)17(10,14)15/h2-3H,1H3.
What are the key properties of 3-Chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride?
3-Chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride has a molecular weight of 309.09 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Chloro-2-methoxy-5-(trifluoromethyl)benzenesulfonyl chloride is sourced from PubChem (CID 146600916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).