2-chloro-3-(trifluoromethoxy)benzenesulfinate

C7H3ClF3O3S- — CID 67274842

IUPAC2-chloro-3-(trifluoromethoxy)benzenesulfinate
SMILESO=S([O-])c1cccc(OC(F)(F)F)c1Cl
InChIInChI=1S/C7H4ClF3O3S/c8-6-4(14-7(9,10)11)2-1-3-5(6)15(12)13/h1-3H,(H,12,13)/p-1
InChIKeyCSPSAKOLZVAIOH-UHFFFAOYSA-M
MW259.61 g/mol
LogP2.48
Rot. Bonds2

About 2-chloro-3-(trifluoromethoxy)benzenesulfinate

2-chloro-3-(trifluoromethoxy)benzenesulfinate (PubChem CID 67274842) has the molecular formula C7H3ClF3O3S- and a molecular weight of 259.61 g/mol. Its IUPAC name is 2-chloro-3-(trifluoromethoxy)benzenesulfinate.

Molecular Properties

Compound Name2-chloro-3-(trifluoromethoxy)benzenesulfinate
PubChem CID67274842
Molecular FormulaC7H3ClF3O3S-
Molecular Weight259.61 g/mol
Exact Mass258.94
IUPAC Name2-chloro-3-(trifluoromethoxy)benzenesulfinate
SMILESO=S([O-])c1cccc(OC(F)(F)F)c1Cl
InChIInChI=1S/C7H4ClF3O3S/c8-6-4(14-7(9,10)11)2-1-3-5(6)15(12)13/h1-3H,(H,12,13)/p-1
InChIKeyCSPSAKOLZVAIOH-UHFFFAOYSA-M
XLogP2.48
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.61
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-3-(1,1,2,2,2-pentafluoroethoxy)benzenesulfinic acid
CID 91169095
sodium 2-fluoro-6-(trifluoromethoxy)benzenesulfinate
CID 165455561
1,2-dichloro-3-[2-(trifluoromethoxy)phenyl]benzene
CID 118996198
1-chloro-3-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 170999624
2-[chloro(difluoro)methyl]benzenesulfinate
CID 170168984
1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene
CID 54360006
1,8-bis(trifluoromethoxy)naphthalene
CID 118813409
2,3-dichloro-4-(trifluoromethoxy)phenol
CID 119023608
2-fluoro-1-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethoxy)benzene
CID 118333609
CID 175083102
CID 175083102
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200
2-chloro-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
CID 68785646

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(trifluoromethoxy)benzenesulfinate?
The IUPAC name of 2-chloro-3-(trifluoromethoxy)benzenesulfinate (CID 67274842) is 2-chloro-3-(trifluoromethoxy)benzenesulfinate.
What is the SMILES notation for 2-chloro-3-(trifluoromethoxy)benzenesulfinate?
The canonical SMILES for 2-chloro-3-(trifluoromethoxy)benzenesulfinate is O=S([O-])c1cccc(OC(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-3-(trifluoromethoxy)benzenesulfinate?
The InChIKey is CSPSAKOLZVAIOH-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H4ClF3O3S/c8-6-4(14-7(9,10)11)2-1-3-5(6)15(12)13/h1-3H,(H,12,13)/p-1.
What are the key properties of 2-chloro-3-(trifluoromethoxy)benzenesulfinate?
2-chloro-3-(trifluoromethoxy)benzenesulfinate has a molecular weight of 259.61 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(trifluoromethoxy)benzenesulfinate is sourced from PubChem (CID 67274842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).