4-tert-butyl-2,6-dimethylbenzenesulfinate

C12H17O2S- — CID 123340986

IUPAC4-tert-butyl-2,6-dimethylbenzenesulfinate
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)[O-]
InChIInChI=1S/C12H18O2S/c1-8-6-10(12(3,4)5)7-9(2)11(8)15(13)14/h6-7H,1-5H3,(H,13,14)/p-1
InChIKeyDVZBKRZSGCEPFL-UHFFFAOYSA-M
MW225.33 g/mol
LogP2.84
Rot. Bonds1

About 4-tert-butyl-2,6-dimethylbenzenesulfinate

4-tert-butyl-2,6-dimethylbenzenesulfinate (PubChem CID 123340986) has the molecular formula C12H17O2S- and a molecular weight of 225.33 g/mol. Its IUPAC name is 4-tert-butyl-2,6-dimethylbenzenesulfinate.

Molecular Properties

Compound Name4-tert-butyl-2,6-dimethylbenzenesulfinate
PubChem CID123340986
Molecular FormulaC12H17O2S-
Molecular Weight225.33 g/mol
Exact Mass225.10
IUPAC Name4-tert-butyl-2,6-dimethylbenzenesulfinate
SMILESCc1cc(C(C)(C)C)cc(C)c1S(=O)[O-]
InChIInChI=1S/C12H18O2S/c1-8-6-10(12(3,4)5)7-9(2)11(8)15(13)14/h6-7H,1-5H3,(H,13,14)/p-1
InChIKeyDVZBKRZSGCEPFL-UHFFFAOYSA-M
XLogP2.84
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 4-methoxy-2,6-dimethylbenzenesulfinate
CID 131024567
1-(4-tert-butyl-2,6-dimethylphenyl)sulfinyl-4-methylpiperazine
CID 166075123
1,3-ditert-butyl-5-(3,5-ditert-butylphenyl)sulfinylbenzene
CID 70574918
5-tert-butyl-2-hydroxy-3-methylbenzenesulfinic acid
CID 59289695
benzene-1,3,5-trisulfinate
CID 22598892
1-tert-butyl-3-(3-tert-butyl-5-methylphenyl)sulfinyl-5-methylbenzene
CID 70573389
2,3-bis(4-tert-butyl-2,6-dimethylphenyl)cycloprop-2-en-1-one
CID 164518953
CID 175557978
CID 175557978
sodium 2,3,4,5,6-pentamethylbenzenesulfinate
CID 114287113
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
2,6-dimethoxy-4-methylbenzenesulfinate
CID 57323633
(4-tert-butyl-2,6-dimethylphenyl)-methylcarbamic acid
CID 115170748

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2,6-dimethylbenzenesulfinate?
The IUPAC name of 4-tert-butyl-2,6-dimethylbenzenesulfinate (CID 123340986) is 4-tert-butyl-2,6-dimethylbenzenesulfinate.
What is the SMILES notation for 4-tert-butyl-2,6-dimethylbenzenesulfinate?
The canonical SMILES for 4-tert-butyl-2,6-dimethylbenzenesulfinate is Cc1cc(C(C)(C)C)cc(C)c1S(=O)[O-].
What is the InChIKey of 4-tert-butyl-2,6-dimethylbenzenesulfinate?
The InChIKey is DVZBKRZSGCEPFL-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18O2S/c1-8-6-10(12(3,4)5)7-9(2)11(8)15(13)14/h6-7H,1-5H3,(H,13,14)/p-1.
What are the key properties of 4-tert-butyl-2,6-dimethylbenzenesulfinate?
4-tert-butyl-2,6-dimethylbenzenesulfinate has a molecular weight of 225.33 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2,6-dimethylbenzenesulfinate is sourced from PubChem (CID 123340986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).