4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid

C15H22O5S — CID 142744487

IUPAC4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid
SMILESCC(CC(C)(C)C)C(=O)COc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-11(9-15(2,3)4)14(16)10-20-12-5-7-13(8-6-12)21(17,18)19/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)
InChIKeyWYDIWKAUVBYIPS-UHFFFAOYSA-N
MW314.40 g/mol
LogP2.95
Rot. Bonds6

About 4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid

4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid (PubChem CID 142744487) has the molecular formula C15H22O5S and a molecular weight of 314.40 g/mol. Its IUPAC name is 4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid.

Molecular Properties

Compound Name4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid
PubChem CID142744487
Molecular FormulaC15H22O5S
Molecular Weight314.40 g/mol
Exact Mass314.12
IUPAC Name4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid
SMILESCC(CC(C)(C)C)C(=O)COc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H22O5S/c1-11(9-15(2,3)4)14(16)10-20-12-5-7-13(8-6-12)21(17,18)19/h5-8,11H,9-10H2,1-4H3,(H,17,18,19)
InChIKeyWYDIWKAUVBYIPS-UHFFFAOYSA-N
XLogP2.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.40
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3R)-3,5,5-trimethylhexanoyl]oxybenzenesulfonic acid
CID 134158447
CID 131845691
CID 131845691
4-ethoxybenzenesulfonic acid
CID 7013020
Propanoic acid, 2,2-dimethyl-, 4-sulfophenyl ester, sodium salt (1:1)
CID 57369946
4-(4-ethoxyphenyl)benzenesulfonic acid
CID 87969611
2-(4-propan-2-ylsulfonylphenoxy)acetic acid
CID 82646763
(2R)-4,4-dimethyl-1-(4-methylsulfonylphenoxy)pentan-2-ol
CID 59667958
4-(1,1-dihydroxyethoxy)benzenesulfonic acid
CID 19090283
2-[4-(3,3-dimethylbutan-2-ylsulfamoyl)phenoxy]acetic acid
CID 104827593
1-(2,2-dimethylpropylsulfonyl)-4-[(2Z)-2-(fluoromethylidene)butoxy]benzene
CID 159986554
2-[4-[[(2S)-butan-2-yl]sulfamoyl]phenoxy]acetate
CID 6957905
4-(4-chloroheptan-2-yloxy)benzenesulfonic acid
CID 139938241

Frequently Asked Questions

What is the IUPAC name of 4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid?
The IUPAC name of 4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid (CID 142744487) is 4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid.
What is the SMILES notation for 4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid?
The canonical SMILES for 4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid is CC(CC(C)(C)C)C(=O)COc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid?
The InChIKey is WYDIWKAUVBYIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5S/c1-11(9-15(2,3)4)14(16)10-20-12-5-7-13(8-6-12)21(17,18)19/h5-8,11H,9-10H2,1-4H3,(H,17,18,19).
What are the key properties of 4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid?
4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid has a molecular weight of 314.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5,5-trimethyl-2-oxohexoxy)benzenesulfonic acid is sourced from PubChem (CID 142744487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).