3-chloro-2-hydroxy-5-methylbenzenesulfonic acid

C7H7ClO4S — CID 158378820

IUPAC3-chloro-2-hydroxy-5-methylbenzenesulfonic acid
SMILESCc1cc(Cl)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C7H7ClO4S/c1-4-2-5(8)7(9)6(3-4)13(10,11)12/h2-3,9H,1H3,(H,10,11,12)
InChIKeyGVNOGHYWZDEUPI-UHFFFAOYSA-N
MW222.65 g/mol
LogP1.60
Rot. Bonds1

About 3-chloro-2-hydroxy-5-methylbenzenesulfonic acid

3-chloro-2-hydroxy-5-methylbenzenesulfonic acid (PubChem CID 158378820) has the molecular formula C7H7ClO4S and a molecular weight of 222.65 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-chloro-2-hydroxy-5-methylbenzenesulfonic acid
PubChem CID158378820
Molecular FormulaC7H7ClO4S
Molecular Weight222.65 g/mol
Exact Mass221.98
IUPAC Name3-chloro-2-hydroxy-5-methylbenzenesulfonic acid
SMILESCc1cc(Cl)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C7H7ClO4S/c1-4-2-5(8)7(9)6(3-4)13(10,11)12/h2-3,9H,1H3,(H,10,11,12)
InChIKeyGVNOGHYWZDEUPI-UHFFFAOYSA-N
XLogP1.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.65
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-2-hydroxy-5-(trifluoromethyl)benzene-1-sulfonyl chloride
CID 58531652
5-Chloro-2-fluoro-6-hydroxy-3-methylbenzenesulfonyl chloride
CID 84806058
5-Chloro-2-hydroxy-3-methylbenzene-1-sulfonyl fluoride
CID 165453225
3-Chloro-2-hydroxy-5-methylbenzene-1-sulfonyl fluoride
CID 165460518
Sodium 3-chloro-5-[2-(3-chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid
CID 54605854
3-Chloro-2-hydroxybenzene-1-sulfonic acid
CID 14006936
5-[2-(3-Chloro-4-hydroxyphenyl)propan-2-yl]-2-hydroxybenzenesulfonic acid
CID 20489976
3-chloro-N,N,5-triethyl-2-hydroxybenzenesulfonamide
CID 20670695
4-Butyl-2-(5-butyl-3-chloro-2-hydroxyphenyl)sulfonyl-6-chlorophenol
CID 22151274
5-Chloro-2-hydroxy-3-pentylbenzenesulfonic acid
CID 54069175
3-chloro-4-hydroxy-5-methylbenzenesulfonyl Chloride
CID 55279814
2-Chloro-4-methyl-6-methylsulfonylphenol
CID 70940250

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-hydroxy-5-methylbenzenesulfonic acid?
The IUPAC name of 3-chloro-2-hydroxy-5-methylbenzenesulfonic acid (CID 158378820) is 3-chloro-2-hydroxy-5-methylbenzenesulfonic acid.
What is the SMILES notation for 3-chloro-2-hydroxy-5-methylbenzenesulfonic acid?
The canonical SMILES for 3-chloro-2-hydroxy-5-methylbenzenesulfonic acid is Cc1cc(Cl)c(O)c(S(=O)(=O)O)c1.
What is the InChIKey of 3-chloro-2-hydroxy-5-methylbenzenesulfonic acid?
The InChIKey is GVNOGHYWZDEUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClO4S/c1-4-2-5(8)7(9)6(3-4)13(10,11)12/h2-3,9H,1H3,(H,10,11,12).
What are the key properties of 3-chloro-2-hydroxy-5-methylbenzenesulfonic acid?
3-chloro-2-hydroxy-5-methylbenzenesulfonic acid has a molecular weight of 222.65 g/mol, XLogP of 1.60, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxy-5-methylbenzenesulfonic acid is sourced from PubChem (CID 158378820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).