[3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite

C11H10F3O5S- — CID 174678576

IUPAC[3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite
SMILESCc1cc(C(=O)OCOS(=O)[O-])cc(C)c1C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-6-3-8(10(15)18-5-19-20(16)17)4-7(2)9(6)11(12,13)14/h3-4H,5H2,1-2H3,(H,16,17)/p-1
InChIKeyRLBYAKNOBABFDN-UHFFFAOYSA-M
MW311.26 g/mol
LogP2.25
Rot. Bonds4

About [3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite

[3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite (PubChem CID 174678576) has the molecular formula C11H10F3O5S- and a molecular weight of 311.26 g/mol. Its IUPAC name is [3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite.

Molecular Properties

Compound Name[3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite
PubChem CID174678576
Molecular FormulaC11H10F3O5S-
Molecular Weight311.26 g/mol
Exact Mass311.02
IUPAC Name[3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite
SMILESCc1cc(C(=O)OCOS(=O)[O-])cc(C)c1C(F)(F)F
InChIInChI=1S/C11H11F3O5S/c1-6-3-8(10(15)18-5-19-20(16)17)4-7(2)9(6)11(12,13)14/h3-4H,5H2,1-2H3,(H,16,17)/p-1
InChIKeyRLBYAKNOBABFDN-UHFFFAOYSA-M
XLogP2.25
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.25
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

[3-chloro-4-(trifluoromethyl)benzoyl]oxymethyl sulfite
CID 174554314
ethyl 3-methyl-4,5-bis(trifluoromethyl)benzoate
CID 134614820
sulfinooxymethyl 3-chloro-4-(trifluoromethyl)benzoate
CID 174554315
2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate
CID 106705801
1-[3-ethoxy-5-methyl-4-(trifluoromethyl)phenyl]ethanone
CID 171017057
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
5-ethoxycarbonyl-2-fluorobenzenesulfinic acid
CID 165453657
5-tert-butyl-1,3-dimethyl-2-(trifluoromethyl)benzene
CID 116964832
ethyl 3-ethoxy-4-fluoro-5-methylbenzoate
CID 164893368
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
ethyl 4-fluoro-3-methyl-5-nitrobenzoate
CID 63210460

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite?
The IUPAC name of [3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite (CID 174678576) is [3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite.
What is the SMILES notation for [3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite?
The canonical SMILES for [3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite is Cc1cc(C(=O)OCOS(=O)[O-])cc(C)c1C(F)(F)F.
What is the InChIKey of [3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite?
The InChIKey is RLBYAKNOBABFDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11F3O5S/c1-6-3-8(10(15)18-5-19-20(16)17)4-7(2)9(6)11(12,13)14/h3-4H,5H2,1-2H3,(H,16,17)/p-1.
What are the key properties of [3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite?
[3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite has a molecular weight of 311.26 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(trifluoromethyl)benzoyl]oxymethyl sulfite is sourced from PubChem (CID 174678576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).