2-tert-butyl-4-methylsulfonyloxybenzenesulfonate

C11H15O6S2- — CID 176845919

IUPAC2-tert-butyl-4-methylsulfonyloxybenzenesulfonate
SMILESCC(C)(C)c1cc(OS(C)(=O)=O)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C11H16O6S2/c1-11(2,3)9-7-8(17-18(4,12)13)5-6-10(9)19(14,15)16/h5-7H,1-4H3,(H,14,15,16)/p-1
InChIKeyDXYRSDPLHQDZFP-UHFFFAOYSA-M
MW307.37 g/mol
LogP1.23
Rot. Bonds3

About 2-tert-butyl-4-methylsulfonyloxybenzenesulfonate

2-tert-butyl-4-methylsulfonyloxybenzenesulfonate (PubChem CID 176845919) has the molecular formula C11H15O6S2- and a molecular weight of 307.37 g/mol. Its IUPAC name is 2-tert-butyl-4-methylsulfonyloxybenzenesulfonate.

Molecular Properties

Compound Name2-tert-butyl-4-methylsulfonyloxybenzenesulfonate
PubChem CID176845919
Molecular FormulaC11H15O6S2-
Molecular Weight307.37 g/mol
Exact Mass307.03
IUPAC Name2-tert-butyl-4-methylsulfonyloxybenzenesulfonate
SMILESCC(C)(C)c1cc(OS(C)(=O)=O)ccc1S(=O)(=O)[O-]
InChIInChI=1S/C11H16O6S2/c1-11(2,3)9-7-8(17-18(4,12)13)5-6-10(9)19(14,15)16/h5-7H,1-4H3,(H,14,15,16)/p-1
InChIKeyDXYRSDPLHQDZFP-UHFFFAOYSA-M
XLogP1.23
TPSA100.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-amino-3-(trifluoromethyl)phenyl] methanesulfonate
CID 121271151
[4-chloro-3-[chloro(difluoro)methyl]phenyl] methanesulfonate
CID 124928407
lithium 2-tert-butylbenzenesulfonate
CID 23719371
(2,4,6-tritert-butylphenyl) methanesulfonate
CID 87391477
(3,4-difluorophenyl) methanesulfonate
CID 42634857
[4-(2-hydroxypropan-2-yl)phenyl] methanesulfonate
CID 117332636
(3-carbamoyl-4-chlorophenyl) methanesulfonate
CID 57422903
(4-iodo-3-methylphenyl) methanesulfonate
CID 10470738
(6-aminonaphthalen-2-yl) methanesulfonate
CID 54353841
sodium 5-(methanesulfonamido)-1-methylsulfonyloxynaphthalene-2-sulfonate
CID 23692291
[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] methanesulfonate
CID 25147172
4-acetyloxy-2,6-ditert-butylbenzenesulfonate
CID 177105500

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-methylsulfonyloxybenzenesulfonate?
The IUPAC name of 2-tert-butyl-4-methylsulfonyloxybenzenesulfonate (CID 176845919) is 2-tert-butyl-4-methylsulfonyloxybenzenesulfonate.
What is the SMILES notation for 2-tert-butyl-4-methylsulfonyloxybenzenesulfonate?
The canonical SMILES for 2-tert-butyl-4-methylsulfonyloxybenzenesulfonate is CC(C)(C)c1cc(OS(C)(=O)=O)ccc1S(=O)(=O)[O-].
What is the InChIKey of 2-tert-butyl-4-methylsulfonyloxybenzenesulfonate?
The InChIKey is DXYRSDPLHQDZFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O6S2/c1-11(2,3)9-7-8(17-18(4,12)13)5-6-10(9)19(14,15)16/h5-7H,1-4H3,(H,14,15,16)/p-1.
What are the key properties of 2-tert-butyl-4-methylsulfonyloxybenzenesulfonate?
2-tert-butyl-4-methylsulfonyloxybenzenesulfonate has a molecular weight of 307.37 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-methylsulfonyloxybenzenesulfonate is sourced from PubChem (CID 176845919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).