4-chloro-2-ethyl-5-sulfinobenzoic acid

C9H9ClO4S — CID 10514729

IUPAC4-chloro-2-ethyl-5-sulfinobenzoic acid
SMILESCCc1cc(Cl)c(S(=O)O)cc1C(=O)O
InChIInChI=1S/C9H9ClO4S/c1-2-5-3-7(10)8(15(13)14)4-6(5)9(11)12/h3-4H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyKOKYPEJFJVZUAI-UHFFFAOYSA-N
MW248.69 g/mol
LogP2.18
Rot. Bonds3

About 4-chloro-2-ethyl-5-sulfinobenzoic acid

4-chloro-2-ethyl-5-sulfinobenzoic acid (PubChem CID 10514729) has the molecular formula C9H9ClO4S and a molecular weight of 248.69 g/mol. Its IUPAC name is 4-chloro-2-ethyl-5-sulfinobenzoic acid.

Molecular Properties

Compound Name4-chloro-2-ethyl-5-sulfinobenzoic acid
PubChem CID10514729
Molecular FormulaC9H9ClO4S
Molecular Weight248.69 g/mol
Exact Mass247.99
IUPAC Name4-chloro-2-ethyl-5-sulfinobenzoic acid
SMILESCCc1cc(Cl)c(S(=O)O)cc1C(=O)O
InChIInChI=1S/C9H9ClO4S/c1-2-5-3-7(10)8(15(13)14)4-6(5)9(11)12/h3-4H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyKOKYPEJFJVZUAI-UHFFFAOYSA-N
XLogP2.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.69
LogP ≤ 52.18
H-Bond Donors ≤ 52
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-2-ethyl-5-sulfinobenzoic acid?
The IUPAC name of 4-chloro-2-ethyl-5-sulfinobenzoic acid (CID 10514729) is 4-chloro-2-ethyl-5-sulfinobenzoic acid.
What is the SMILES notation for 4-chloro-2-ethyl-5-sulfinobenzoic acid?
The canonical SMILES for 4-chloro-2-ethyl-5-sulfinobenzoic acid is CCc1cc(Cl)c(S(=O)O)cc1C(=O)O.
What is the InChIKey of 4-chloro-2-ethyl-5-sulfinobenzoic acid?
The InChIKey is KOKYPEJFJVZUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S/c1-2-5-3-7(10)8(15(13)14)4-6(5)9(11)12/h3-4H,2H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 4-chloro-2-ethyl-5-sulfinobenzoic acid?
4-chloro-2-ethyl-5-sulfinobenzoic acid has a molecular weight of 248.69 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-ethyl-5-sulfinobenzoic acid is sourced from PubChem (CID 10514729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).