4-(2-methylbutanoyloxy)benzenesulfonate

C11H13O5S- — CID 58391899

IUPAC4-(2-methylbutanoyloxy)benzenesulfonate
SMILESCCC(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H14O5S/c1-3-8(2)11(12)16-9-4-6-10(7-5-9)17(13,14)15/h4-8H,3H2,1-2H3,(H,13,14,15)/p-1
InChIKeyYGSKBHXCZGGTBX-UHFFFAOYSA-M
MW257.29 g/mol
LogP1.54
Rot. Bonds4

About 4-(2-methylbutanoyloxy)benzenesulfonate

4-(2-methylbutanoyloxy)benzenesulfonate (PubChem CID 58391899) has the molecular formula C11H13O5S- and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-(2-methylbutanoyloxy)benzenesulfonate.

Molecular Properties

Compound Name4-(2-methylbutanoyloxy)benzenesulfonate
PubChem CID58391899
Molecular FormulaC11H13O5S-
Molecular Weight257.29 g/mol
Exact Mass257.05
IUPAC Name4-(2-methylbutanoyloxy)benzenesulfonate
SMILESCCC(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C11H14O5S/c1-3-8(2)11(12)16-9-4-6-10(7-5-9)17(13,14)15/h4-8H,3H2,1-2H3,(H,13,14,15)/p-1
InChIKeyYGSKBHXCZGGTBX-UHFFFAOYSA-M
XLogP1.54
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
(4-phenylphenyl) (2S)-2-methylbutanoate
CID 18638110
1,1,2,2,3,3-hexafluoro-3-[4-(2-methylbutanoyloxy)phenoxy]sulfonylpropane-1-sulfonate
CID 123862992
[4-[4-(4-methoxyphenyl)phenyl]phenyl] 2-methylbutanoate
CID 22974655
phenyl 2-methylbutanoate;trimethylalumane
CID 155613755
[4-(4-carbonochloridoylphenyl)phenyl] 2-methylbutanoate
CID 139602116
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylbutanoate
CID 22976556
[4-[2-(4-fluorophenyl)ethynyl]phenyl] 2-methylbutanoate
CID 22976491
(3,5-dihydroxyphenyl) 2-methylbutanoate
CID 162869792
(3,5-dihydroxyphenyl) (2R)-2-methylbutanoate
CID 162869793
1,1,3,3,3-pentafluoro-2-[4-(2-methylbutanoyloxy)benzoyl]oxypropane-1-sulfonic acid
CID 118186334
sodium 4-(2-bromoacetyl)oxybenzenesulfonate
CID 140590419

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutanoyloxy)benzenesulfonate?
The IUPAC name of 4-(2-methylbutanoyloxy)benzenesulfonate (CID 58391899) is 4-(2-methylbutanoyloxy)benzenesulfonate.
What is the SMILES notation for 4-(2-methylbutanoyloxy)benzenesulfonate?
The canonical SMILES for 4-(2-methylbutanoyloxy)benzenesulfonate is CCC(C)C(=O)Oc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-(2-methylbutanoyloxy)benzenesulfonate?
The InChIKey is YGSKBHXCZGGTBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O5S/c1-3-8(2)11(12)16-9-4-6-10(7-5-9)17(13,14)15/h4-8H,3H2,1-2H3,(H,13,14,15)/p-1.
What are the key properties of 4-(2-methylbutanoyloxy)benzenesulfonate?
4-(2-methylbutanoyloxy)benzenesulfonate has a molecular weight of 257.29 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutanoyloxy)benzenesulfonate is sourced from PubChem (CID 58391899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).