(4-chloro-3-fluorophenyl)methyl hydrogen sulfite

C7H6ClFO3S — CID 174745744

IUPAC(4-chloro-3-fluorophenyl)methyl hydrogen sulfite
SMILESO=S(O)OCc1ccc(Cl)c(F)c1
InChIInChI=1S/C7H6ClFO3S/c8-6-2-1-5(3-7(6)9)4-12-13(10)11/h1-3H,4H2,(H,10,11)
InChIKeyYCCJDVVCYGKMEP-UHFFFAOYSA-N
MW224.64 g/mol
LogP2.13
Rot. Bonds3

About (4-chloro-3-fluorophenyl)methyl hydrogen sulfite

(4-chloro-3-fluorophenyl)methyl hydrogen sulfite (PubChem CID 174745744) has the molecular formula C7H6ClFO3S and a molecular weight of 224.64 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)methyl hydrogen sulfite.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)methyl hydrogen sulfite
PubChem CID174745744
Molecular FormulaC7H6ClFO3S
Molecular Weight224.64 g/mol
Exact Mass223.97
IUPAC Name(4-chloro-3-fluorophenyl)methyl hydrogen sulfite
SMILESO=S(O)OCc1ccc(Cl)c(F)c1
InChIInChI=1S/C7H6ClFO3S/c8-6-2-1-5(3-7(6)9)4-12-13(10)11/h1-3H,4H2,(H,10,11)
InChIKeyYCCJDVVCYGKMEP-UHFFFAOYSA-N
XLogP2.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.64
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)-3-fluorophenyl]methyl hydrogen sulfite
CID 174576617
5-[(4-chloro-3-fluorophenyl)methoxy]pyridine-2-carboxylic acid
CID 107881627
3,5-dibromo-4-[(4-chloro-3-fluorophenyl)methoxy]benzoic acid
CID 107881642
4-chloro-3-fluorobenzenesulfinic acid
CID 67275217
(4-chloro-3-fluorophenyl)methylazanium
CID 7015596
CID 59280137
CID 59280137
1-chloro-4-ethyl-2-fluorobenzene
CID 18711819
4-[(4-chloro-3-fluorophenyl)methoxy]benzaldehyde
CID 91655713
1-(3-bromo-4-chlorophenyl)-2-(4-chloro-3-fluorophenyl)ethanone
CID 107884087
(2,4,5-trifluorophenyl)methyl hydrogen sulfite
CID 174745879
1-chloro-4-[(3,5-dimethylphenoxy)methyl]-2-fluorobenzene
CID 107888358
(4-chloro-3-fluorophenyl)methyl 5-amino-2,3-dichlorobenzoate
CID 107885837

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)methyl hydrogen sulfite?
The IUPAC name of (4-chloro-3-fluorophenyl)methyl hydrogen sulfite (CID 174745744) is (4-chloro-3-fluorophenyl)methyl hydrogen sulfite.
What is the SMILES notation for (4-chloro-3-fluorophenyl)methyl hydrogen sulfite?
The canonical SMILES for (4-chloro-3-fluorophenyl)methyl hydrogen sulfite is O=S(O)OCc1ccc(Cl)c(F)c1.
What is the InChIKey of (4-chloro-3-fluorophenyl)methyl hydrogen sulfite?
The InChIKey is YCCJDVVCYGKMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFO3S/c8-6-2-1-5(3-7(6)9)4-12-13(10)11/h1-3H,4H2,(H,10,11).
What are the key properties of (4-chloro-3-fluorophenyl)methyl hydrogen sulfite?
(4-chloro-3-fluorophenyl)methyl hydrogen sulfite has a molecular weight of 224.64 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)methyl hydrogen sulfite is sourced from PubChem (CID 174745744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).