5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol

C14H14O4S — CID 101301694

IUPAC5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol
SMILESCc1c(S(=O)(=O)c2ccccc2)cc(O)c(O)c1C
InChIInChI=1S/C14H14O4S/c1-9-10(2)14(16)12(15)8-13(9)19(17,18)11-6-4-3-5-7-11/h3-8,15-16H,1-2H3
InChIKeyXHSZKEJYDUPVCM-UHFFFAOYSA-N
MW278.33 g/mol
LogP2.55
Rot. Bonds2

About 5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol

5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol (PubChem CID 101301694) has the molecular formula C14H14O4S and a molecular weight of 278.33 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol.

Molecular Properties

Compound Name5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol
PubChem CID101301694
Molecular FormulaC14H14O4S
Molecular Weight278.33 g/mol
Exact Mass278.06
IUPAC Name5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol
SMILESCc1c(S(=O)(=O)c2ccccc2)cc(O)c(O)c1C
InChIInChI=1S/C14H14O4S/c1-9-10(2)14(16)12(15)8-13(9)19(17,18)11-6-4-3-5-7-11/h3-8,15-16H,1-2H3
InChIKeyXHSZKEJYDUPVCM-UHFFFAOYSA-N
XLogP2.55
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 52.55
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

5-(benzenesulfonyl)-2,4-dimethylbenzene-1,3-diol
CID 101301695
5-(benzenesulfonyl)-2-(2-fluorophenyl)-4-methylphenol
CID 174567949
5-(4-hydroxy-3,5-dimethylphenyl)sulfonyl-2,3,4-trimethylphenol
CID 101302190
[4-(benzenesulfonyl)-3-methylthiophen-2-yl]methanol
CID 20648938
1,2-bis(benzenesulfonyl)benzene
CID 19980733
2-(4-methylphenyl)sulfonylphenol
CID 10879464
4-(benzenesulfonyl)-2-(4-chlorophenyl)sulfonylphenol
CID 19710946
4-(benzenesulfonyl)-2,6-ditert-butylphenol
CID 18352046
1-(benzenesulfonyl)-2-(4-methylphenyl)sulfonylbenzene
CID 176904491
benzenesulfonylbenzene;ethane;methanol
CID 123145310
2-(benzenesulfonyl)-5-propan-2-yloxyphenol
CID 22133617
3-(4-hydroxyphenyl)sulfonyl-2-methylphenol
CID 101301592

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol?
The IUPAC name of 5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol (CID 101301694) is 5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol.
What is the SMILES notation for 5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol?
The canonical SMILES for 5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol is Cc1c(S(=O)(=O)c2ccccc2)cc(O)c(O)c1C.
What is the InChIKey of 5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol?
The InChIKey is XHSZKEJYDUPVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S/c1-9-10(2)14(16)12(15)8-13(9)19(17,18)11-6-4-3-5-7-11/h3-8,15-16H,1-2H3.
What are the key properties of 5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol?
5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol has a molecular weight of 278.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-3,4-dimethylbenzene-1,2-diol is sourced from PubChem (CID 101301694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).