(2,4,5-trifluorophenyl)methyl hydrogen sulfite

C7H5F3O3S — CID 174745879

IUPAC(2,4,5-trifluorophenyl)methyl hydrogen sulfite
SMILESO=S(O)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C7H5F3O3S/c8-5-2-7(10)6(9)1-4(5)3-13-14(11)12/h1-2H,3H2,(H,11,12)
InChIKeyOPRCUDIFLVCSCM-UHFFFAOYSA-N
MW226.17 g/mol
LogP1.76
Rot. Bonds3

About (2,4,5-trifluorophenyl)methyl hydrogen sulfite

(2,4,5-trifluorophenyl)methyl hydrogen sulfite (PubChem CID 174745879) has the molecular formula C7H5F3O3S and a molecular weight of 226.17 g/mol. Its IUPAC name is (2,4,5-trifluorophenyl)methyl hydrogen sulfite.

Molecular Properties

Compound Name(2,4,5-trifluorophenyl)methyl hydrogen sulfite
PubChem CID174745879
Molecular FormulaC7H5F3O3S
Molecular Weight226.17 g/mol
Exact Mass225.99
IUPAC Name(2,4,5-trifluorophenyl)methyl hydrogen sulfite
SMILESO=S(O)OCc1cc(F)c(F)cc1F
InChIInChI=1S/C7H5F3O3S/c8-5-2-7(10)6(9)1-4(5)3-13-14(11)12/h1-2H,3H2,(H,11,12)
InChIKeyOPRCUDIFLVCSCM-UHFFFAOYSA-N
XLogP1.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-fluorophenyl)methyl hydrogen sulfite
CID 174745761
[4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite
CID 174576617
(3,5-difluorophenyl)methyl hydrogen sulfite
CID 174745907
sodium 2-(2,4,5-trifluorophenyl)acetate
CID 102551693
4-O-(2-methylpropyl) 1-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719011
4-[(2,4,5-trifluorophenyl)methoxy]aniline
CID 22137956
dimethyl-(2,3,4,5,6-pentafluorophenyl)-[(2,4,5-trifluorophenyl)methoxy]silane
CID 91719186
(2R)-2-[(2,4,5-trifluorophenyl)methoxymethyl]oxirane
CID 97180096
1-O-dodecyl 4-O-[(2,4,5-trifluorophenyl)methyl] butanedioate
CID 91719015
1-O-nonyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708118
1-O-hexadecyl 5-O-[(2,4,5-trifluorophenyl)methyl] pentanedioate
CID 91708125
1-(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)-2-(2,4,5-trifluorophenyl)ethanolate
CID 101478512

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trifluorophenyl)methyl hydrogen sulfite?
The IUPAC name of (2,4,5-trifluorophenyl)methyl hydrogen sulfite (CID 174745879) is (2,4,5-trifluorophenyl)methyl hydrogen sulfite.
What is the SMILES notation for (2,4,5-trifluorophenyl)methyl hydrogen sulfite?
The canonical SMILES for (2,4,5-trifluorophenyl)methyl hydrogen sulfite is O=S(O)OCc1cc(F)c(F)cc1F.
What is the InChIKey of (2,4,5-trifluorophenyl)methyl hydrogen sulfite?
The InChIKey is OPRCUDIFLVCSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3O3S/c8-5-2-7(10)6(9)1-4(5)3-13-14(11)12/h1-2H,3H2,(H,11,12).
What are the key properties of (2,4,5-trifluorophenyl)methyl hydrogen sulfite?
(2,4,5-trifluorophenyl)methyl hydrogen sulfite has a molecular weight of 226.17 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trifluorophenyl)methyl hydrogen sulfite is sourced from PubChem (CID 174745879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).