3,5-diethyl-2-sulfoterephthalic acid

C12H14O7S — CID 172683031

IUPAC3,5-diethyl-2-sulfoterephthalic acid
SMILESCCc1cc(C(=O)O)c(S(=O)(=O)O)c(CC)c1C(=O)O
InChIInChI=1S/C12H14O7S/c1-3-6-5-8(11(13)14)10(20(17,18)19)7(4-2)9(6)12(15)16/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyAQVVXIFEKLHPRP-UHFFFAOYSA-N
MW302.30 g/mol
LogP1.45
Rot. Bonds5

About 3,5-diethyl-2-sulfoterephthalic acid

3,5-diethyl-2-sulfoterephthalic acid (PubChem CID 172683031) has the molecular formula C12H14O7S and a molecular weight of 302.30 g/mol. Its IUPAC name is 3,5-diethyl-2-sulfoterephthalic acid.

Molecular Properties

Compound Name3,5-diethyl-2-sulfoterephthalic acid
PubChem CID172683031
Molecular FormulaC12H14O7S
Molecular Weight302.30 g/mol
Exact Mass302.05
IUPAC Name3,5-diethyl-2-sulfoterephthalic acid
SMILESCCc1cc(C(=O)O)c(S(=O)(=O)O)c(CC)c1C(=O)O
InChIInChI=1S/C12H14O7S/c1-3-6-5-8(11(13)14)10(20(17,18)19)7(4-2)9(6)12(15)16/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19)
InChIKeyAQVVXIFEKLHPRP-UHFFFAOYSA-N
XLogP1.45
TPSA128.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethyl-2-sulfoterephthalic acid?
The IUPAC name of 3,5-diethyl-2-sulfoterephthalic acid (CID 172683031) is 3,5-diethyl-2-sulfoterephthalic acid.
What is the SMILES notation for 3,5-diethyl-2-sulfoterephthalic acid?
The canonical SMILES for 3,5-diethyl-2-sulfoterephthalic acid is CCc1cc(C(=O)O)c(S(=O)(=O)O)c(CC)c1C(=O)O.
What is the InChIKey of 3,5-diethyl-2-sulfoterephthalic acid?
The InChIKey is AQVVXIFEKLHPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O7S/c1-3-6-5-8(11(13)14)10(20(17,18)19)7(4-2)9(6)12(15)16/h5H,3-4H2,1-2H3,(H,13,14)(H,15,16)(H,17,18,19).
What are the key properties of 3,5-diethyl-2-sulfoterephthalic acid?
3,5-diethyl-2-sulfoterephthalic acid has a molecular weight of 302.30 g/mol, XLogP of 1.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethyl-2-sulfoterephthalic acid is sourced from PubChem (CID 172683031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).