[chloro(phenyl)methyl] hydrogen sulfite

C7H7ClO3S — CID 174463851

IUPAC[chloro(phenyl)methyl] hydrogen sulfite
SMILESO=S(O)OC(Cl)c1ccccc1
InChIInChI=1S/C7H7ClO3S/c8-7(11-12(9)10)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)
InChIKeyLYJXKSODGWBALE-UHFFFAOYSA-N
MW206.65 g/mol
LogP2.08
Rot. Bonds3

About [chloro(phenyl)methyl] hydrogen sulfite

[chloro(phenyl)methyl] hydrogen sulfite (PubChem CID 174463851) has the molecular formula C7H7ClO3S and a molecular weight of 206.65 g/mol. Its IUPAC name is [chloro(phenyl)methyl] hydrogen sulfite.

Molecular Properties

Compound Name[chloro(phenyl)methyl] hydrogen sulfite
PubChem CID174463851
Molecular FormulaC7H7ClO3S
Molecular Weight206.65 g/mol
Exact Mass205.98
IUPAC Name[chloro(phenyl)methyl] hydrogen sulfite
SMILESO=S(O)OC(Cl)c1ccccc1
InChIInChI=1S/C7H7ClO3S/c8-7(11-12(9)10)6-4-2-1-3-5-6/h1-5,7H,(H,9,10)
InChIKeyLYJXKSODGWBALE-UHFFFAOYSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.65
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-phenyl-2-sulfinooxyacetic acid
CID 59917554
[chloro-(sulfinoamino)methyl]benzene
CID 174257059
(3-amino-1-phenylbutyl) hydrogen sulfite
CID 174541474
[chloro(phenyl)methyl] 3-methylbutanoate
CID 172567471
3-chloro-2-oxo-3-phenylpropane-1-sulfinic acid
CID 57131351
[chloro(phenyl)methyl] 2-hydroxypropanoate
CID 69060482
4-phenyl-4-sulfinooxy-2-(trifluoromethyl)butanoic acid
CID 174287158
2-chloro-1-phenylprop-2-ene-1-sulfinic acid
CID 175250307
[chloro(ethenoxy)methyl]benzene
CID 175176601
diphenylmethanesulfinyl chloride
CID 140576973
1-phenylbutan-2-yl hydrogen sulfite
CID 150538575
dichloromethylbenzene
CID 7411

Frequently Asked Questions

What is the IUPAC name of [chloro(phenyl)methyl] hydrogen sulfite?
The IUPAC name of [chloro(phenyl)methyl] hydrogen sulfite (CID 174463851) is [chloro(phenyl)methyl] hydrogen sulfite.
What is the SMILES notation for [chloro(phenyl)methyl] hydrogen sulfite?
The canonical SMILES for [chloro(phenyl)methyl] hydrogen sulfite is O=S(O)OC(Cl)c1ccccc1.
What is the InChIKey of [chloro(phenyl)methyl] hydrogen sulfite?
The InChIKey is LYJXKSODGWBALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO3S/c8-7(11-12(9)10)6-4-2-1-3-5-6/h1-5,7H,(H,9,10).
What are the key properties of [chloro(phenyl)methyl] hydrogen sulfite?
[chloro(phenyl)methyl] hydrogen sulfite has a molecular weight of 206.65 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [chloro(phenyl)methyl] hydrogen sulfite is sourced from PubChem (CID 174463851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).