5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid

C8H9ClO4S — CID 138718900

IUPAC5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid
SMILESCOc1c(CO)cc(Cl)cc1S(=O)O
InChIInChI=1S/C8H9ClO4S/c1-13-8-5(4-10)2-6(9)3-7(8)14(11)12/h2-3,10H,4H2,1H3,(H,11,12)
InChIKeyAWHXNSVFMJEVMA-UHFFFAOYSA-N
MW236.68 g/mol
LogP1.42
Rot. Bonds3

About 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid

5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid (PubChem CID 138718900) has the molecular formula C8H9ClO4S and a molecular weight of 236.68 g/mol. Its IUPAC name is 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid.

Molecular Properties

Compound Name5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid
PubChem CID138718900
Molecular FormulaC8H9ClO4S
Molecular Weight236.68 g/mol
Exact Mass235.99
IUPAC Name5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid
SMILESCOc1c(CO)cc(Cl)cc1S(=O)O
InChIInChI=1S/C8H9ClO4S/c1-13-8-5(4-10)2-6(9)3-7(8)14(11)12/h2-3,10H,4H2,1H3,(H,11,12)
InChIKeyAWHXNSVFMJEVMA-UHFFFAOYSA-N
XLogP1.42
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.68
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(hydroxymethyl)-2-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 65729207
5-chloro-3-(hydroxymethyl)-2-methoxy-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 65738210
5-chloro-3-(hydroxymethyl)-2-methoxy-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 65743646
5-Chloro-2-methoxy-3-methylbenzenesulfonyl fluoride
CID 82292288
3-Chloro-2-fluoro-6-methoxy-5-methylbenzenesulfonyl chloride
CID 84713464
5-Chloro-4-fluoro-2-methoxy-3-methylbenzenesulfonyl chloride
CID 84713481
5-chloro-N-(2,2-difluoroethyl)-3-(hydroxymethyl)-2-methoxybenzenesulfonamide
CID 115409024
5-chloro-N-(2,2-difluoroethyl)-3-(hydroxymethyl)-2-methoxy-N-methylbenzenesulfonamide
CID 116318834
2-Chloro-4-(hydroxymethyl)-5-methoxybenzene-1-sulfonyl fluoride
CID 165477328
[5-Chloro-2-(difluoromethoxy)-3-methylsulfonylphenyl]methanol
CID 172416139
5-Chloro-2-hydroxy-3-pentylbenzenesulfonic acid
CID 54069175
5-chloro-2,2-dimethyl-3H-1-benzofuran-7-sulfonic acid
CID 86113142

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid?
The IUPAC name of 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid (CID 138718900) is 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid.
What is the SMILES notation for 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid?
The canonical SMILES for 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid is COc1c(CO)cc(Cl)cc1S(=O)O.
What is the InChIKey of 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid?
The InChIKey is AWHXNSVFMJEVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO4S/c1-13-8-5(4-10)2-6(9)3-7(8)14(11)12/h2-3,10H,4H2,1H3,(H,11,12).
What are the key properties of 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid?
5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid has a molecular weight of 236.68 g/mol, XLogP of 1.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(hydroxymethyl)-2-methoxybenzenesulfinic acid is sourced from PubChem (CID 138718900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).