4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid

C15H22O5S — CID 134158447

IUPAC4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid
SMILESC[C@@H](CC(=O)Oc1ccc(S(=O)(=O)O)cc1)CC(C)(C)C
InChIInChI=1S/C15H22O5S/c1-11(10-15(2,3)4)9-14(16)20-12-5-7-13(8-6-12)21(17,18)19/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)/t11-/m0/s1
InChIKeyYIMYUGFRPUNGOM-NSHDSACASA-N
MW314.40 g/mol
LogP3.30
Rot. Bonds5

About 4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid

4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid (PubChem CID 134158447) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid.

Molecular Properties

Compound Name4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid
PubChem CID134158447
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid
SMILESC[C@@H](CC(=O)Oc1ccc(S(=O)(=O)O)cc1)CC(C)(C)C
InChIInChI=1S/C15H22O5S/c1-11(10-15(2,3)4)9-14(16)20-12-5-7-13(8-6-12)21(17,18)19/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)/t11-/m0/s1
InChIKeyYIMYUGFRPUNGOM-NSHDSACASA-N
XLogP3.30
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid?
The IUPAC name of 4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid (CID 134158447) is 4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid.
What is the SMILES notation for 4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid?
The canonical SMILES for 4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid is C[C@@H](CC(=O)Oc1ccc(S(=O)(=O)O)cc1)CC(C)(C)C.
What is the InChIKey of 4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid?
The InChIKey is YIMYUGFRPUNGOM-NSHDSACASA-N. The full InChI is InChI=1S/C15H22O5S/c1-11(10-15(2,3)4)9-14(16)20-12-5-7-13(8-6-12)21(17,18)19/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)/t11-/m0/s1.
What are the key properties of 4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid?
4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid has a molecular weight of 314.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid is sourced from PubChem (CID 134158447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).