3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid

C14H14O3S — CID 174500064

IUPAC3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid
SMILESCc1cc(C)cc(-c2cc(S(=O)O)ccc2O)c1
InChIInChI=1S/C14H14O3S/c1-9-5-10(2)7-11(6-9)13-8-12(18(16)17)3-4-14(13)15/h3-8,15H,1-2H3,(H,16,17)
InChIKeyFZGVVRYEBJMAJU-UHFFFAOYSA-N
MW262.33 g/mol
LogP3.26
Rot. Bonds2

About 3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid

3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid (PubChem CID 174500064) has the molecular formula C14H14O3S and a molecular weight of 262.33 g/mol. Its IUPAC name is 3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid.

Molecular Properties

Compound Name3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid
PubChem CID174500064
Molecular FormulaC14H14O3S
Molecular Weight262.33 g/mol
Exact Mass262.07
IUPAC Name3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid
SMILESCc1cc(C)cc(-c2cc(S(=O)O)ccc2O)c1
InChIInChI=1S/C14H14O3S/c1-9-5-10(2)7-11(6-9)13-8-12(18(16)17)3-4-14(13)15/h3-8,15H,1-2H3,(H,16,17)
InChIKeyFZGVVRYEBJMAJU-UHFFFAOYSA-N
XLogP3.26
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 53.26
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 3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid?
The IUPAC name of 3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid (CID 174500064) is 3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid.
What is the SMILES notation for 3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid?
The canonical SMILES for 3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid is Cc1cc(C)cc(-c2cc(S(=O)O)ccc2O)c1.
What is the InChIKey of 3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid?
The InChIKey is FZGVVRYEBJMAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3S/c1-9-5-10(2)7-11(6-9)13-8-12(18(16)17)3-4-14(13)15/h3-8,15H,1-2H3,(H,16,17).
What are the key properties of 3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid?
3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid has a molecular weight of 262.33 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylphenyl)-4-hydroxybenzenesulfinic acid is sourced from PubChem (CID 174500064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).