5-chloro-4-ethoxy-2-methylbenzenesulfinic acid

C9H11ClO3S — CID 82476073

IUPAC5-chloro-4-ethoxy-2-methylbenzenesulfinic acid
SMILESCCOc1cc(C)c(S(=O)O)cc1Cl
InChIInChI=1S/C9H11ClO3S/c1-3-13-8-4-6(2)9(14(11)12)5-7(8)10/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyMYYJGJIKSZAFAR-UHFFFAOYSA-N
MW234.70 g/mol
LogP2.63
Rot. Bonds3

About 5-chloro-4-ethoxy-2-methylbenzenesulfinic acid

5-chloro-4-ethoxy-2-methylbenzenesulfinic acid (PubChem CID 82476073) has the molecular formula C9H11ClO3S and a molecular weight of 234.70 g/mol. Its IUPAC name is 5-chloro-4-ethoxy-2-methylbenzenesulfinic acid.

Molecular Properties

Compound Name5-chloro-4-ethoxy-2-methylbenzenesulfinic acid
PubChem CID82476073
Molecular FormulaC9H11ClO3S
Molecular Weight234.70 g/mol
Exact Mass234.01
IUPAC Name5-chloro-4-ethoxy-2-methylbenzenesulfinic acid
SMILESCCOc1cc(C)c(S(=O)O)cc1Cl
InChIInChI=1S/C9H11ClO3S/c1-3-13-8-4-6(2)9(14(11)12)5-7(8)10/h4-5H,3H2,1-2H3,(H,11,12)
InChIKeyMYYJGJIKSZAFAR-UHFFFAOYSA-N
XLogP2.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.70
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-ethoxy-2-methylphenol
CID 82490779
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
1,4-dichloro-2-ethoxy-5-methylbenzene
CID 18335146
2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone
CID 82295620
5-chloro-4-ethoxy-2-methylbenzenesulfonamide
CID 82297288
1-chloro-2-ethoxy-4-methoxy-5-methylbenzene
CID 71068382
N-[(5-chloro-4-ethoxy-2-methylphenyl)methyl]acetamide
CID 110781893
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
1-(2,4-dichloro-5-ethoxyphenyl)ethanone
CID 171007863
1-(5-chloro-4-ethoxy-2-methylphenyl)sulfonyl-4-methylpiperazine
CID 110757988
1-[2-(5-chloro-4-ethoxy-2-methylphenyl)ethyl]-3-propylurea
CID 110775837
4-amino-4-(5-chloro-4-ethoxy-2-methylphenyl)butanoic acid
CID 112519868

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-ethoxy-2-methylbenzenesulfinic acid?
The IUPAC name of 5-chloro-4-ethoxy-2-methylbenzenesulfinic acid (CID 82476073) is 5-chloro-4-ethoxy-2-methylbenzenesulfinic acid.
What is the SMILES notation for 5-chloro-4-ethoxy-2-methylbenzenesulfinic acid?
The canonical SMILES for 5-chloro-4-ethoxy-2-methylbenzenesulfinic acid is CCOc1cc(C)c(S(=O)O)cc1Cl.
What is the InChIKey of 5-chloro-4-ethoxy-2-methylbenzenesulfinic acid?
The InChIKey is MYYJGJIKSZAFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3S/c1-3-13-8-4-6(2)9(14(11)12)5-7(8)10/h4-5H,3H2,1-2H3,(H,11,12).
What are the key properties of 5-chloro-4-ethoxy-2-methylbenzenesulfinic acid?
5-chloro-4-ethoxy-2-methylbenzenesulfinic acid has a molecular weight of 234.70 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethoxy-2-methylbenzenesulfinic acid is sourced from PubChem (CID 82476073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).