(3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate

C19H30O5S — CID 12821636

IUPAC(3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate
SMILESCCCCC(CCCC)C(=O)COS(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C19H30O5S/c1-4-7-9-16(10-8-5-2)19(20)15-24-25(21,22)18-13-11-17(12-14-18)23-6-3/h11-14,16H,4-10,15H2,1-3H3
InChIKeyAKAWBGNVSLFBDG-UHFFFAOYSA-N
MW370.51 g/mol
LogP4.36
Rot. Bonds13

About (3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate

(3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate (PubChem CID 12821636) has the molecular formula C19H30O5S and a molecular weight of 370.51 g/mol. Its IUPAC name is (3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate.

Molecular Properties

Compound Name(3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate
PubChem CID12821636
Molecular FormulaC19H30O5S
Molecular Weight370.51 g/mol
Exact Mass370.18
IUPAC Name(3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate
SMILESCCCCC(CCCC)C(=O)COS(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C19H30O5S/c1-4-7-9-16(10-8-5-2)19(20)15-24-25(21,22)18-13-11-17(12-14-18)23-6-3/h11-14,16H,4-10,15H2,1-3H3
InChIKeyAKAWBGNVSLFBDG-UHFFFAOYSA-N
XLogP4.36
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.51
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-2-oxooctyl) 4-ethoxybenzenesulfonate
CID 12821641
(2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate
CID 13003290
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620
(2R)-2-[(4-ethoxyphenyl)sulfonylamino]pentanoic acid
CID 93252502
methyl (4-ethoxyphenyl)sulfonylformate
CID 117037047
4-ethoxybenzenesulfonic acid
CID 7013020
(4-ethoxyphenyl)sulfonylformamide
CID 117038031
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
(2S)-2-[(4-ethoxybenzoyl)amino]hexanoic acid
CID 107144444
butyl 4-tert-butylbenzenesulfonate
CID 22436743
2-(2-phenoxyethyl)hexanoic acid
CID 154500059
1-(4-ethoxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106672603

Frequently Asked Questions

What is the IUPAC name of (3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate?
The IUPAC name of (3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate (CID 12821636) is (3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate.
What is the SMILES notation for (3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate?
The canonical SMILES for (3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate is CCCCC(CCCC)C(=O)COS(=O)(=O)c1ccc(OCC)cc1.
What is the InChIKey of (3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate?
The InChIKey is AKAWBGNVSLFBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O5S/c1-4-7-9-16(10-8-5-2)19(20)15-24-25(21,22)18-13-11-17(12-14-18)23-6-3/h11-14,16H,4-10,15H2,1-3H3.
What are the key properties of (3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate?
(3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate has a molecular weight of 370.51 g/mol, XLogP of 4.36, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate is sourced from PubChem (CID 12821636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).