2-chloro-5-formylbenzenesulfinate

C7H4ClO3S- — CID 130254460

IUPAC2-chloro-5-formylbenzenesulfinate
SMILESO=Cc1ccc(Cl)c(S(=O)[O-])c1
InChIInChI=1S/C7H5ClO3S/c8-6-2-1-5(4-9)3-7(6)12(10)11/h1-4H,(H,10,11)/p-1
InChIKeyUTDPQNWQIXBVKR-UHFFFAOYSA-M
MW203.63 g/mol
LogP1.39
Rot. Bonds2

About 2-chloro-5-formylbenzenesulfinate

2-chloro-5-formylbenzenesulfinate (PubChem CID 130254460) has the molecular formula C7H4ClO3S- and a molecular weight of 203.63 g/mol. Its IUPAC name is 2-chloro-5-formylbenzenesulfinate.

Molecular Properties

Compound Name2-chloro-5-formylbenzenesulfinate
PubChem CID130254460
Molecular FormulaC7H4ClO3S-
Molecular Weight203.63 g/mol
Exact Mass202.96
IUPAC Name2-chloro-5-formylbenzenesulfinate
SMILESO=Cc1ccc(Cl)c(S(=O)[O-])c1
InChIInChI=1S/C7H5ClO3S/c8-6-2-1-5(4-9)3-7(6)12(10)11/h1-4H,(H,10,11)/p-1
InChIKeyUTDPQNWQIXBVKR-UHFFFAOYSA-M
XLogP1.39
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.63
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chlorobenzenesulfinate
CID 174612612
2-chloro-5-nitrobenzenesulfinate
CID 5228765
sodium 5-acetyl-2-chlorobenzenesulfinate
CID 165449361
4-chloro-3-(2-chloro-5-fluorophenyl)benzaldehyde
CID 172653843
4-chloro-3-(trichloromethoxy)benzaldehyde
CID 173442881
4-chloro-3-(4-hydroxyphenyl)benzaldehyde
CID 39231923
4-chloro-3-pyrimidin-2-ylbenzaldehyde
CID 45278343
4-chlorobenzaldehyde
CID 7726
naphthalene-2,6-dicarbaldehyde
CID 159038637
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
(2-chloro-4-formylphenyl)boronic acid
CID 53216420
4-chloro-3-(3-hydroxyprop-1-ynyl)benzaldehyde
CID 169484924

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-formylbenzenesulfinate?
The IUPAC name of 2-chloro-5-formylbenzenesulfinate (CID 130254460) is 2-chloro-5-formylbenzenesulfinate.
What is the SMILES notation for 2-chloro-5-formylbenzenesulfinate?
The canonical SMILES for 2-chloro-5-formylbenzenesulfinate is O=Cc1ccc(Cl)c(S(=O)[O-])c1.
What is the InChIKey of 2-chloro-5-formylbenzenesulfinate?
The InChIKey is UTDPQNWQIXBVKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5ClO3S/c8-6-2-1-5(4-9)3-7(6)12(10)11/h1-4H,(H,10,11)/p-1.
What are the key properties of 2-chloro-5-formylbenzenesulfinate?
2-chloro-5-formylbenzenesulfinate has a molecular weight of 203.63 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-formylbenzenesulfinate is sourced from PubChem (CID 130254460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).