3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid

C12H18O5S2 — CID 175140934

IUPAC3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)C(C)(C)C)c(C)c1S(=O)(=O)O
InChIInChI=1S/C12H18O5S2/c1-8-6-7-10(18(13,14)12(3,4)5)9(2)11(8)19(15,16)17/h6-7H,1-5H3,(H,15,16,17)
InChIKeyOCGCTQBLIKHCPN-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.12
Rot. Bonds2

About 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid

3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid (PubChem CID 175140934) has the molecular formula C12H18O5S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid
PubChem CID175140934
Molecular FormulaC12H18O5S2
Molecular Weight306.41 g/mol
Exact Mass306.06
IUPAC Name3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)C(C)(C)C)c(C)c1S(=O)(=O)O
InChIInChI=1S/C12H18O5S2/c1-8-6-7-10(18(13,14)12(3,4)5)9(2)11(8)19(15,16)17/h6-7H,1-5H3,(H,15,16,17)
InChIKeyOCGCTQBLIKHCPN-UHFFFAOYSA-N
XLogP2.12
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonate
CID 175140933
2,6-dimethyl-3-sulfamoylbenzenesulfonic acid
CID 174875522
4-hydroxy-2-methylbenzene-1,3-disulfonic acid
CID 19033611
4-methyl-2-(methylamino)benzene-1,3-disulfonic acid
CID 123853688
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
2-chloro-3,6-dimethylbenzenesulfonic acid;hydrochloride
CID 174264022
calcium;2,6-dimethylbenzenesulfonic acid;hydride
CID 174636725
4-amino-3-methylbenzene-1,2-disulfonic acid
CID 57282558
2,3-dimethyl-6-sulfobenzoic acid
CID 53400818
4,5,6-trimethylnaphthalene-1-sulfonic acid
CID 54551702
ethane;prop-1-ene;2,5,6-trimethylnaphthalene-1,7-disulfonic acid
CID 144520590
2-tert-butylsulfonyl-1,3,5-trimethylbenzene
CID 4069856

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid?
The IUPAC name of 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid (CID 175140934) is 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid.
What is the SMILES notation for 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid?
The canonical SMILES for 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)C(C)(C)C)c(C)c1S(=O)(=O)O.
What is the InChIKey of 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid?
The InChIKey is OCGCTQBLIKHCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S2/c1-8-6-7-10(18(13,14)12(3,4)5)9(2)11(8)19(15,16)17/h6-7H,1-5H3,(H,15,16,17).
What are the key properties of 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid?
3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid has a molecular weight of 306.41 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-2,6-dimethylbenzenesulfonic acid is sourced from PubChem (CID 175140934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).