[3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite

C9H5ClF3O5S- — CID 174554314

IUPAC[3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite
SMILESO=C(OCOS(=O)[O-])c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6ClF3O5S/c10-7-3-5(1-2-6(7)9(11,12)13)8(14)17-4-18-19(15)16/h1-3H,4H2,(H,15,16)/p-1
InChIKeyBNHMQZIHBIKWGH-UHFFFAOYSA-M
MW317.65 g/mol
LogP2.28
Rot. Bonds4

About [3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite

[3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite (PubChem CID 174554314) has the molecular formula C9H5ClF3O5S- and a molecular weight of 317.65 g/mol. Its IUPAC name is [3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite.

Molecular Properties

Compound Name[3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite
PubChem CID174554314
Molecular FormulaC9H5ClF3O5S-
Molecular Weight317.65 g/mol
Exact Mass316.95
IUPAC Name[3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite
SMILESO=C(OCOS(=O)[O-])c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6ClF3O5S/c10-7-3-5(1-2-6(7)9(11,12)13)8(14)17-4-18-19(15)16/h1-3H,4H2,(H,15,16)/p-1
InChIKeyBNHMQZIHBIKWGH-UHFFFAOYSA-M
XLogP2.28
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.65
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate
CID 174554315
[3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite
CID 174678576
5-bromo-1-[3-chloro-4-(trifluoromethyl)phenyl]pentan-1-one
CID 146009408
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
benzyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289043
3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid
CID 162738261
2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989
ethyl 3-chloro-4-[[2-(trifluoromethyl)benzoyl]amino]benzoate
CID 56630518
ethyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]-2,2-difluoropropanoate
CID 171244715
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
4,4,4-trifluorobutyl 4-amino-3-chlorobenzoate
CID 82787066
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-phenylprop-2-en-1-one
CID 162367186

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite?
The IUPAC name of [3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite (CID 174554314) is [3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite.
What is the SMILES notation for [3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite?
The canonical SMILES for [3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite is O=C(OCOS(=O)[O-])c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite?
The InChIKey is BNHMQZIHBIKWGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H6ClF3O5S/c10-7-3-5(1-2-6(7)9(11,12)13)8(14)17-4-18-19(15)16/h1-3H,4H2,(H,15,16)/p-1.
What are the key properties of [3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite?
[3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite has a molecular weight of 317.65 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite is sourced from PubChem (CID 174554314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).