(4-chloro-3-ethylphenyl) hydrogen sulfite

C8H9ClO3S — CID 57231070

IUPAC(4-chloro-3-ethylphenyl) hydrogen sulfite
SMILESCCc1cc(OS(=O)O)ccc1Cl
InChIInChI=1S/C8H9ClO3S/c1-2-6-5-7(12-13(10)11)3-4-8(6)9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyNMTWIQSRGIWYEQ-UHFFFAOYSA-N
MW220.68 g/mol
LogP2.42
Rot. Bonds3

About (4-chloro-3-ethylphenyl) hydrogen sulfite

(4-chloro-3-ethylphenyl) hydrogen sulfite (PubChem CID 57231070) has the molecular formula C8H9ClO3S and a molecular weight of 220.68 g/mol. Its IUPAC name is (4-chloro-3-ethylphenyl) hydrogen sulfite.

Molecular Properties

Compound Name(4-chloro-3-ethylphenyl) hydrogen sulfite
PubChem CID57231070
Molecular FormulaC8H9ClO3S
Molecular Weight220.68 g/mol
Exact Mass220.00
IUPAC Name(4-chloro-3-ethylphenyl) hydrogen sulfite
SMILESCCc1cc(OS(=O)O)ccc1Cl
InChIInChI=1S/C8H9ClO3S/c1-2-6-5-7(12-13(10)11)3-4-8(6)9/h3-5H,2H2,1H3,(H,10,11)
InChIKeyNMTWIQSRGIWYEQ-UHFFFAOYSA-N
XLogP2.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.68
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-ethylphenyl) hydrogen sulfite?
The IUPAC name of (4-chloro-3-ethylphenyl) hydrogen sulfite (CID 57231070) is (4-chloro-3-ethylphenyl) hydrogen sulfite.
What is the SMILES notation for (4-chloro-3-ethylphenyl) hydrogen sulfite?
The canonical SMILES for (4-chloro-3-ethylphenyl) hydrogen sulfite is CCc1cc(OS(=O)O)ccc1Cl.
What is the InChIKey of (4-chloro-3-ethylphenyl) hydrogen sulfite?
The InChIKey is NMTWIQSRGIWYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO3S/c1-2-6-5-7(12-13(10)11)3-4-8(6)9/h3-5H,2H2,1H3,(H,10,11).
What are the key properties of (4-chloro-3-ethylphenyl) hydrogen sulfite?
(4-chloro-3-ethylphenyl) hydrogen sulfite has a molecular weight of 220.68 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-ethylphenyl) hydrogen sulfite is sourced from PubChem (CID 57231070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).