3-(4-sulfonatophenyl)butanoate

C10H10O5S-2 — CID 46173017

IUPAC3-(4-sulfonatophenyl)butanoate
SMILESCC(CC(=O)[O-])c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H12O5S/c1-7(6-10(11)12)8-2-4-9(5-3-8)16(13,14)15/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14,15)/p-2
InChIKeyMRXFSOHFNUZITK-UHFFFAOYSA-L
MW242.25 g/mol
LogP-0.17
Rot. Bonds4

About 3-(4-sulfonatophenyl)butanoate

3-(4-sulfonatophenyl)butanoate (PubChem CID 46173017) has the molecular formula C10H10O5S-2 and a molecular weight of 242.25 g/mol. Its IUPAC name is 3-(4-sulfonatophenyl)butanoate.

Molecular Properties

Compound Name3-(4-sulfonatophenyl)butanoate
PubChem CID46173017
Molecular FormulaC10H10O5S-2
Molecular Weight242.25 g/mol
Exact Mass242.03
IUPAC Name3-(4-sulfonatophenyl)butanoate
SMILESCC(CC(=O)[O-])c1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C10H12O5S/c1-7(6-10(11)12)8-2-4-9(5-3-8)16(13,14)15/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14,15)/p-2
InChIKeyMRXFSOHFNUZITK-UHFFFAOYSA-L
XLogP-0.17
TPSA97.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.25
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-sulfonatophenyl)butanoate?
The IUPAC name of 3-(4-sulfonatophenyl)butanoate (CID 46173017) is 3-(4-sulfonatophenyl)butanoate.
What is the SMILES notation for 3-(4-sulfonatophenyl)butanoate?
The canonical SMILES for 3-(4-sulfonatophenyl)butanoate is CC(CC(=O)[O-])c1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 3-(4-sulfonatophenyl)butanoate?
The InChIKey is MRXFSOHFNUZITK-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H12O5S/c1-7(6-10(11)12)8-2-4-9(5-3-8)16(13,14)15/h2-5,7H,6H2,1H3,(H,11,12)(H,13,14,15)/p-2.
What are the key properties of 3-(4-sulfonatophenyl)butanoate?
3-(4-sulfonatophenyl)butanoate has a molecular weight of 242.25 g/mol, XLogP of -0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-sulfonatophenyl)butanoate is sourced from PubChem (CID 46173017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).