2,3-bis(butoxycarbonyl)benzenesulfonic acid

C16H22O7S — CID 140519483

IUPAC2,3-bis(butoxycarbonyl)benzenesulfonic acid
SMILESCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCC
InChIInChI=1S/C16H22O7S/c1-3-5-10-22-15(17)12-8-7-9-13(24(19,20)21)14(12)16(18)23-11-6-4-2/h7-9H,3-6,10-11H2,1-2H3,(H,19,20,21)
InChIKeyPWZVBCVXFTXTRY-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.85
Rot. Bonds9

About 2,3-bis(butoxycarbonyl)benzenesulfonic acid

2,3-bis(butoxycarbonyl)benzenesulfonic acid (PubChem CID 140519483) has the molecular formula C16H22O7S and a molecular weight of 358.41 g/mol. Its IUPAC name is 2,3-bis(butoxycarbonyl)benzenesulfonic acid.

Molecular Properties

Compound Name2,3-bis(butoxycarbonyl)benzenesulfonic acid
PubChem CID140519483
Molecular FormulaC16H22O7S
Molecular Weight358.41 g/mol
Exact Mass358.11
IUPAC Name2,3-bis(butoxycarbonyl)benzenesulfonic acid
SMILESCCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCC
InChIInChI=1S/C16H22O7S/c1-3-5-10-22-15(17)12-8-7-9-13(24(19,20)21)14(12)16(18)23-11-6-4-2/h7-9H,3-6,10-11H2,1-2H3,(H,19,20,21)
InChIKeyPWZVBCVXFTXTRY-UHFFFAOYSA-N
XLogP2.85
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,3-bis(butoxycarbonyl)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-bis(dodecoxycarbonyl)benzenesulfonic acid
CID 154331341
2,3-bis[[(E)-tetracos-16-enoxy]carbonyl]benzenesulfonic acid
CID 101309788
2,3-bis[[(E)-tetracos-6-enoxy]carbonyl]benzenesulfonic acid
CID 101309768
2,3-bis[[(E)-nonadec-10-enoxy]carbonyl]benzenesulfonic acid
CID 101308976
2,3-bis[[(E)-octadec-8-enoxy]carbonyl]benzenesulfonic acid
CID 101308836
2,3-bis[[(E)-octadec-10-enoxy]carbonyl]benzenesulfonic acid
CID 101308840
2-heptoxycarbonylbenzenesulfonic acid
CID 18786841
2,3-bis[[(E)-octadec-16-enoxy]carbonyl]benzenesulfonic acid
CID 101308852
2,3-bis[[(E)-henicos-19-enoxy]carbonyl]benzenesulfonic acid
CID 101309290
2,3-bis[[(E)-heptadec-2-enoxy]carbonyl]benzenesulfonic acid
CID 101308696
triicosyl benzene-1,2,3-tricarboxylate
CID 90768714
potassium 2,3-bis[[(E)-non-4-enoxy]carbonyl]benzenesulfonate
CID 101307992

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(butoxycarbonyl)benzenesulfonic acid?
The IUPAC name of 2,3-bis(butoxycarbonyl)benzenesulfonic acid (CID 140519483) is 2,3-bis(butoxycarbonyl)benzenesulfonic acid.
What is the SMILES notation for 2,3-bis(butoxycarbonyl)benzenesulfonic acid?
The canonical SMILES for 2,3-bis(butoxycarbonyl)benzenesulfonic acid is CCCCOC(=O)c1cccc(S(=O)(=O)O)c1C(=O)OCCCC.
What is the InChIKey of 2,3-bis(butoxycarbonyl)benzenesulfonic acid?
The InChIKey is PWZVBCVXFTXTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O7S/c1-3-5-10-22-15(17)12-8-7-9-13(24(19,20)21)14(12)16(18)23-11-6-4-2/h7-9H,3-6,10-11H2,1-2H3,(H,19,20,21).
What are the key properties of 2,3-bis(butoxycarbonyl)benzenesulfonic acid?
2,3-bis(butoxycarbonyl)benzenesulfonic acid has a molecular weight of 358.41 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(butoxycarbonyl)benzenesulfonic acid is sourced from PubChem (CID 140519483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).