2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid

C14H20O7S2 — CID 139663920

IUPAC2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid
SMILESCC(C)COC(=O)c1cc(S(=O)(=O)O)c(C(=O)OCC(C)C)s1
InChIInChI=1S/C14H20O7S2/c1-8(2)6-20-13(15)10-5-11(23(17,18)19)12(22-10)14(16)21-7-9(3)4/h5,8-9H,6-7H2,1-4H3,(H,17,18,19)
InChIKeyYKQFHKGGGSDYKC-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.62
Rot. Bonds7

About 2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid

2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid (PubChem CID 139663920) has the molecular formula C14H20O7S2 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid.

Molecular Properties

Compound Name2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid
PubChem CID139663920
Molecular FormulaC14H20O7S2
Molecular Weight364.44 g/mol
Exact Mass364.07
IUPAC Name2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid
SMILESCC(C)COC(=O)c1cc(S(=O)(=O)O)c(C(=O)OCC(C)C)s1
InChIInChI=1S/C14H20O7S2/c1-8(2)6-20-13(15)10-5-11(23(17,18)19)12(22-10)14(16)21-7-9(3)4/h5,8-9H,6-7H2,1-4H3,(H,17,18,19)
InChIKeyYKQFHKGGGSDYKC-UHFFFAOYSA-N
XLogP2.62
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid?
The IUPAC name of 2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid (CID 139663920) is 2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid.
What is the SMILES notation for 2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid?
The canonical SMILES for 2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid is CC(C)COC(=O)c1cc(S(=O)(=O)O)c(C(=O)OCC(C)C)s1.
What is the InChIKey of 2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid?
The InChIKey is YKQFHKGGGSDYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O7S2/c1-8(2)6-20-13(15)10-5-11(23(17,18)19)12(22-10)14(16)21-7-9(3)4/h5,8-9H,6-7H2,1-4H3,(H,17,18,19).
What are the key properties of 2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid?
2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid has a molecular weight of 364.44 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-methylpropoxycarbonyl)thiophene-3-sulfonic acid is sourced from PubChem (CID 139663920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).