(3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate

C17H26O5S — CID 12821641

IUPAC(3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate
SMILESCCCCCC(C)C(=O)COS(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C17H26O5S/c1-4-6-7-8-14(3)17(18)13-22-23(19,20)16-11-9-15(10-12-16)21-5-2/h9-12,14H,4-8,13H2,1-3H3
InChIKeyFATIMWFVTSALEQ-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.58
Rot. Bonds11

About (3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate

(3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate (PubChem CID 12821641) has the molecular formula C17H26O5S and a molecular weight of 342.46 g/mol. Its IUPAC name is (3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate.

Molecular Properties

Compound Name(3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate
PubChem CID12821641
Molecular FormulaC17H26O5S
Molecular Weight342.46 g/mol
Exact Mass342.15
IUPAC Name(3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate
SMILESCCCCCC(C)C(=O)COS(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C17H26O5S/c1-4-6-7-8-14(3)17(18)13-22-23(19,20)16-11-9-15(10-12-16)21-5-2/h9-12,14H,4-8,13H2,1-3H3
InChIKeyFATIMWFVTSALEQ-UHFFFAOYSA-N
XLogP3.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate
CID 12821636
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620
(3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate
CID 13003289
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 93252502
2-[(4-ethoxyphenyl)sulfonylamino]-5-methylhexanoic acid
CID 18801854
(4-ethoxyphenyl)sulfonylformamide
CID 117038031
(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
methyl (4-ethoxyphenyl)sulfonylformate
CID 117037047
4-ethoxybenzenesulfonic acid
CID 7013020
(2R)-2-(4-but-2-ynoxyphenyl)sulfonyloctanoic acid
CID 129382603
2-oxononyl 4-methylbenzenesulfonate
CID 10519206

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate?
The IUPAC name of (3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate (CID 12821641) is (3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate.
What is the SMILES notation for (3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate?
The canonical SMILES for (3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate is CCCCCC(C)C(=O)COS(=O)(=O)c1ccc(OCC)cc1.
What is the InChIKey of (3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate?
The InChIKey is FATIMWFVTSALEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O5S/c1-4-6-7-8-14(3)17(18)13-22-23(19,20)16-11-9-15(10-12-16)21-5-2/h9-12,14H,4-8,13H2,1-3H3.
What are the key properties of (3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate?
(3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate has a molecular weight of 342.46 g/mol, XLogP of 3.58, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate is sourced from PubChem (CID 12821641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).