2-tert-butylsulfonylbenzene-1,3-dicarboxylate

C12H12O6S-2 — CID 7196595

IUPAC2-tert-butylsulfonylbenzene-1,3-dicarboxylate
SMILESCC(C)(C)S(=O)(=O)c1c(C(=O)[O-])cccc1C(=O)[O-]
InChIInChI=1S/C12H14O6S/c1-12(2,3)19(17,18)9-7(10(13)14)5-4-6-8(9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)/p-2
InChIKeyPMZOXOVSADJDMD-UHFFFAOYSA-L
MW284.29 g/mol
LogP-1.01
Rot. Bonds3

About 2-tert-butylsulfonylbenzene-1,3-dicarboxylate

2-tert-butylsulfonylbenzene-1,3-dicarboxylate (PubChem CID 7196595) has the molecular formula C12H12O6S-2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-tert-butylsulfonylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name2-tert-butylsulfonylbenzene-1,3-dicarboxylate
PubChem CID7196595
Molecular FormulaC12H12O6S-2
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name2-tert-butylsulfonylbenzene-1,3-dicarboxylate
SMILESCC(C)(C)S(=O)(=O)c1c(C(=O)[O-])cccc1C(=O)[O-]
InChIInChI=1S/C12H14O6S/c1-12(2,3)19(17,18)9-7(10(13)14)5-4-6-8(9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)/p-2
InChIKeyPMZOXOVSADJDMD-UHFFFAOYSA-L
XLogP-1.01
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 5-1.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2-tert-butylsulfonylbenzene-1,3-dicarboxylate
CID 15782892
disilver;phthalate
CID 21449237
sodium;2-sulfobenzene-1,3-dicarboxylate;terephthalate
CID 18349951
lithium 2-hydroxy-3-sulfobenzoate
CID 88649932
disodium;2-methylbenzene-1,3-dicarboxylate
CID 70439180
triazanium;3-sulfonatophthalate
CID 172692318
tetrakis(3-sulfophthalate);bis(titanium(4+))
CID 162095453
magnesium bis(2-sulfobenzoate)
CID 141193251
bis(2-tert-butylbenzoate);cadmium(2+)
CID 71436894
trimagnesium;phthalate
CID 142758668
pentakis(lead(2+));phthalate
CID 173427098
lead(2+) dihydride;phthalate
CID 155293254

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylsulfonylbenzene-1,3-dicarboxylate?
The IUPAC name of 2-tert-butylsulfonylbenzene-1,3-dicarboxylate (CID 7196595) is 2-tert-butylsulfonylbenzene-1,3-dicarboxylate.
What is the SMILES notation for 2-tert-butylsulfonylbenzene-1,3-dicarboxylate?
The canonical SMILES for 2-tert-butylsulfonylbenzene-1,3-dicarboxylate is CC(C)(C)S(=O)(=O)c1c(C(=O)[O-])cccc1C(=O)[O-].
What is the InChIKey of 2-tert-butylsulfonylbenzene-1,3-dicarboxylate?
The InChIKey is PMZOXOVSADJDMD-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H14O6S/c1-12(2,3)19(17,18)9-7(10(13)14)5-4-6-8(9)11(15)16/h4-6H,1-3H3,(H,13,14)(H,15,16)/p-2.
What are the key properties of 2-tert-butylsulfonylbenzene-1,3-dicarboxylate?
2-tert-butylsulfonylbenzene-1,3-dicarboxylate has a molecular weight of 284.29 g/mol, XLogP of -1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylsulfonylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 7196595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).