4-tert-butyl-3,5-diformylbenzenesulfonic acid

C12H14O5S — CID 58734735

IUPAC4-tert-butyl-3,5-diformylbenzenesulfonic acid
SMILESCC(C)(C)c1c(C=O)cc(S(=O)(=O)O)cc1C=O
InChIInChI=1S/C12H14O5S/c1-12(2,3)11-8(6-13)4-10(18(15,16)17)5-9(11)7-14/h4-7H,1-3H3,(H,15,16,17)
InChIKeyGPYVQKAERSGXPV-UHFFFAOYSA-N
MW270.31 g/mol
LogP1.86
Rot. Bonds3

About 4-tert-butyl-3,5-diformylbenzenesulfonic acid

4-tert-butyl-3,5-diformylbenzenesulfonic acid (PubChem CID 58734735) has the molecular formula C12H14O5S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-tert-butyl-3,5-diformylbenzenesulfonic acid.

Molecular Properties

Compound Name4-tert-butyl-3,5-diformylbenzenesulfonic acid
PubChem CID58734735
Molecular FormulaC12H14O5S
Molecular Weight270.31 g/mol
Exact Mass270.06
IUPAC Name4-tert-butyl-3,5-diformylbenzenesulfonic acid
SMILESCC(C)(C)c1c(C=O)cc(S(=O)(=O)O)cc1C=O
InChIInChI=1S/C12H14O5S/c1-12(2,3)11-8(6-13)4-10(18(15,16)17)5-9(11)7-14/h4-7H,1-3H3,(H,15,16,17)
InChIKeyGPYVQKAERSGXPV-UHFFFAOYSA-N
XLogP1.86
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-3,5-diformylbenzenesulfonic acid?
The IUPAC name of 4-tert-butyl-3,5-diformylbenzenesulfonic acid (CID 58734735) is 4-tert-butyl-3,5-diformylbenzenesulfonic acid.
What is the SMILES notation for 4-tert-butyl-3,5-diformylbenzenesulfonic acid?
The canonical SMILES for 4-tert-butyl-3,5-diformylbenzenesulfonic acid is CC(C)(C)c1c(C=O)cc(S(=O)(=O)O)cc1C=O.
What is the InChIKey of 4-tert-butyl-3,5-diformylbenzenesulfonic acid?
The InChIKey is GPYVQKAERSGXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5S/c1-12(2,3)11-8(6-13)4-10(18(15,16)17)5-9(11)7-14/h4-7H,1-3H3,(H,15,16,17).
What are the key properties of 4-tert-butyl-3,5-diformylbenzenesulfonic acid?
4-tert-butyl-3,5-diformylbenzenesulfonic acid has a molecular weight of 270.31 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-3,5-diformylbenzenesulfonic acid is sourced from PubChem (CID 58734735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).