2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid

C15H24O5S — CID 54510364

IUPAC2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid
SMILESCCO[C@H](C)OCC(C)Cc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C15H24O5S/c1-5-19-13(4)20-10-12(3)9-14-8-11(2)6-7-15(14)21(16,17)18/h6-8,12-13H,5,9-10H2,1-4H3,(H,16,17,18)/t12?,13-/m0/s1
InChIKeyYIRCFKNHJKFBEV-ABLWVSNPSA-N
MW316.42 g/mol
LogP2.82
Rot. Bonds8

About 2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid

2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid (PubChem CID 54510364) has the molecular formula C15H24O5S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid
PubChem CID54510364
Molecular FormulaC15H24O5S
Molecular Weight316.42 g/mol
Exact Mass316.13
IUPAC Name2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid
SMILESCCO[C@H](C)OCC(C)Cc1cc(C)ccc1S(=O)(=O)O
InChIInChI=1S/C15H24O5S/c1-5-19-13(4)20-10-12(3)9-14-8-11(2)6-7-15(14)21(16,17)18/h6-8,12-13H,5,9-10H2,1-4H3,(H,16,17,18)/t12?,13-/m0/s1
InChIKeyYIRCFKNHJKFBEV-ABLWVSNPSA-N
XLogP2.82
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-3-methoxypropyl)-4-methylbenzenesulfonic acid
CID 88596368
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
4-methyl-2-(5-methylheptyl)benzenesulfonic acid
CID 20534379
2-(2-hexyldecyl)-4-methylbenzenesulfonic acid
CID 86648274
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid
CID 56639315
2-(2-fluorodecyl)-4-methylbenzenesulfonic acid
CID 88618423
4-methyl-2-[2-(5-methyl-2-sulfophenyl)hexyl]benzenesulfonic acid
CID 87104510
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
4-methyl-2-octadecylbenzenesulfonic acid
CID 54163879

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid (CID 54510364) is 2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid is CCO[C@H](C)OCC(C)Cc1cc(C)ccc1S(=O)(=O)O.
What is the InChIKey of 2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid?
The InChIKey is YIRCFKNHJKFBEV-ABLWVSNPSA-N. The full InChI is InChI=1S/C15H24O5S/c1-5-19-13(4)20-10-12(3)9-14-8-11(2)6-7-15(14)21(16,17)18/h6-8,12-13H,5,9-10H2,1-4H3,(H,16,17,18)/t12?,13-/m0/s1.
What are the key properties of 2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid?
2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid has a molecular weight of 316.42 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-1-ethoxyethoxy]-2-methylpropyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 54510364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).