4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol

C13H10F2O4S — CID 23312058

IUPAC4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol
SMILESCc1cc(O)c(O)cc1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H10F2O4S/c1-7-4-10(16)11(17)6-13(7)20(18,19)12-3-2-8(14)5-9(12)15/h2-6,16-17H,1H3
InChIKeyPKRLBFJCSZSJKX-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.52
Rot. Bonds2

About 4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol

4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol (PubChem CID 23312058) has the molecular formula C13H10F2O4S and a molecular weight of 300.28 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol
PubChem CID23312058
Molecular FormulaC13H10F2O4S
Molecular Weight300.28 g/mol
Exact Mass300.03
IUPAC Name4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol
SMILESCc1cc(O)c(O)cc1S(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H10F2O4S/c1-7-4-10(16)11(17)6-13(7)20(18,19)12-3-2-8(14)5-9(12)15/h2-6,16-17H,1H3
InChIKeyPKRLBFJCSZSJKX-UHFFFAOYSA-N
XLogP2.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2,4-difluoro-1-methylsulfonylbenzene
CID 2758336
2,4-difluoro-1-methylsulfonylbenzene;titanium
CID 174383433
2,4-difluorobenzenesulfonic acid;hydroiodide
CID 172866056
2,4-difluorobenzenesulfonyl fluoride
CID 10867234
methyl 4-fluoro-2-methylbenzenesulfonate
CID 117037987
4-(4-methoxyphenyl)sulfonyl-5-methylbenzene-1,2-diol
CID 23312060
2,4-difluoro-N-(4-fluoro-2-methylphenyl)benzenesulfonamide
CID 5020613
N-[2-(2,4-difluorophenyl)sulfonyl-4-(1-hydroxyethyl)phenyl]methanesulfonamide
CID 19817742
4-(5-hydroxy-2-methylphenyl)sulfonyl-2,5-dimethylphenol
CID 101301917
2,4-bis[(2,5-dimethylphenyl)sulfonyl]-5-methylphenol
CID 19349241
5-(benzenesulfonyl)-2-(2-fluorophenyl)-4-methylphenol
CID 174567949
2-fluoro-1-(2-fluorophenyl)sulfonyl-4-methylbenzene
CID 162721199

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol?
The IUPAC name of 4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol (CID 23312058) is 4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol.
What is the SMILES notation for 4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol?
The canonical SMILES for 4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol is Cc1cc(O)c(O)cc1S(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol?
The InChIKey is PKRLBFJCSZSJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2O4S/c1-7-4-10(16)11(17)6-13(7)20(18,19)12-3-2-8(14)5-9(12)15/h2-6,16-17H,1H3.
What are the key properties of 4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol?
4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol has a molecular weight of 300.28 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)sulfonyl-5-methylbenzene-1,2-diol is sourced from PubChem (CID 23312058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).