[3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate

C9H5ClF3O3S- — CID 174741946

IUPAC[3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate
SMILESO=C(Cl)c1cc(CS(=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O3S/c10-8(14)6-1-5(4-17(15)16)2-7(3-6)9(11,12)13/h1-3H,4H2,(H,15,16)/p-1
InChIKeyOUGPBPIINUROTP-UHFFFAOYSA-M
MW285.65 g/mol
LogP2.46
Rot. Bonds3

About [3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate

[3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate (PubChem CID 174741946) has the molecular formula C9H5ClF3O3S- and a molecular weight of 285.65 g/mol. Its IUPAC name is [3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate
PubChem CID174741946
Molecular FormulaC9H5ClF3O3S-
Molecular Weight285.65 g/mol
Exact Mass284.96
IUPAC Name[3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate
SMILESO=C(Cl)c1cc(CS(=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C9H6ClF3O3S/c10-8(14)6-1-5(4-17(15)16)2-7(3-6)9(11,12)13/h1-3H,4H2,(H,15,16)/p-1
InChIKeyOUGPBPIINUROTP-UHFFFAOYSA-M
XLogP2.46
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.65
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate?
The IUPAC name of [3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate (CID 174741946) is [3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate.
What is the SMILES notation for [3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate?
The canonical SMILES for [3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate is O=C(Cl)c1cc(CS(=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of [3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate?
The InChIKey is OUGPBPIINUROTP-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6ClF3O3S/c10-8(14)6-1-5(4-17(15)16)2-7(3-6)9(11,12)13/h1-3H,4H2,(H,15,16)/p-1.
What are the key properties of [3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate?
[3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate has a molecular weight of 285.65 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-carbonochloridoyl-5-(trifluoromethyl)phenyl]methanesulfinate is sourced from PubChem (CID 174741946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).