3-carboxy-4-chlorobenzenesulfinate

C7H4ClO4S- — CID 59706466

IUPAC3-carboxy-4-chlorobenzenesulfinate
SMILESO=C(O)c1cc(S(=O)[O-])ccc1Cl
InChIInChI=1S/C7H5ClO4S/c8-6-2-1-4(13(11)12)3-5(6)7(9)10/h1-3H,(H,9,10)(H,11,12)/p-1
InChIKeyCTBSLETVXYDOMD-UHFFFAOYSA-M
MW219.62 g/mol
LogP1.28
Rot. Bonds2

About 3-carboxy-4-chlorobenzenesulfinate

3-carboxy-4-chlorobenzenesulfinate (PubChem CID 59706466) has the molecular formula C7H4ClO4S- and a molecular weight of 219.62 g/mol. Its IUPAC name is 3-carboxy-4-chlorobenzenesulfinate.

Molecular Properties

Compound Name3-carboxy-4-chlorobenzenesulfinate
PubChem CID59706466
Molecular FormulaC7H4ClO4S-
Molecular Weight219.62 g/mol
Exact Mass218.95
IUPAC Name3-carboxy-4-chlorobenzenesulfinate
SMILESO=C(O)c1cc(S(=O)[O-])ccc1Cl
InChIInChI=1S/C7H5ClO4S/c8-6-2-1-4(13(11)12)3-5(6)7(9)10/h1-3H,(H,9,10)(H,11,12)/p-1
InChIKeyCTBSLETVXYDOMD-UHFFFAOYSA-M
XLogP1.28
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.62
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-carboxybenzenesulfinate
CID 57010067
2-chloro-5-(4-methylcyclohexyl)sulfinylbenzoic acid
CID 113371873
3-carboxybenzenesulfinate;tungsten
CID 58105249
2,4-dichloro-5-[(S)-methylsulfinyl]benzoic acid
CID 129405442
2-chloro-5-(4-methoxybutylsulfinyl)benzoic acid
CID 104539441
2-chloro-5-(cyclopropylmethoxymethylsulfinyl)benzoic acid
CID 106930396
sodium 4-chloro-3-nitrobenzenesulfinate
CID 5169128
CID 161054765
CID 161054765
1-(2-chloro-5-methylsulfinylphenyl)ethanone
CID 23464958
2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 113371874
2-chloro-5-[3-(2-methoxyethoxy)propylsulfinyl]benzoic acid
CID 103411649
sodium 3-chloro-4-methylsulfanylbenzenesulfinate
CID 165453798

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-chlorobenzenesulfinate?
The IUPAC name of 3-carboxy-4-chlorobenzenesulfinate (CID 59706466) is 3-carboxy-4-chlorobenzenesulfinate.
What is the SMILES notation for 3-carboxy-4-chlorobenzenesulfinate?
The canonical SMILES for 3-carboxy-4-chlorobenzenesulfinate is O=C(O)c1cc(S(=O)[O-])ccc1Cl.
What is the InChIKey of 3-carboxy-4-chlorobenzenesulfinate?
The InChIKey is CTBSLETVXYDOMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H5ClO4S/c8-6-2-1-4(13(11)12)3-5(6)7(9)10/h1-3H,(H,9,10)(H,11,12)/p-1.
What are the key properties of 3-carboxy-4-chlorobenzenesulfinate?
3-carboxy-4-chlorobenzenesulfinate has a molecular weight of 219.62 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-chlorobenzenesulfinate is sourced from PubChem (CID 59706466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).