(2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate

C19H30O4S — CID 13003290

IUPAC(2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate
SMILESCCCCC(CCC)C(=O)COS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H30O4S/c1-6-8-10-17(9-7-2)18(20)13-23-24(21,22)19-15(4)11-14(3)12-16(19)5/h11-12,17H,6-10,13H2,1-5H3
InChIKeyRDJOCRJKXNKJDX-UHFFFAOYSA-N
MW354.51 g/mol
LogP4.49
Rot. Bonds10

About (2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate

(2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate (PubChem CID 13003290) has the molecular formula C19H30O4S and a molecular weight of 354.51 g/mol. Its IUPAC name is (2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name(2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate
PubChem CID13003290
Molecular FormulaC19H30O4S
Molecular Weight354.51 g/mol
Exact Mass354.19
IUPAC Name(2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate
SMILESCCCCC(CCC)C(=O)COS(=O)(=O)c1c(C)cc(C)cc1C
InChIInChI=1S/C19H30O4S/c1-6-8-10-17(9-7-2)18(20)13-23-24(21,22)19-15(4)11-14(3)12-16(19)5/h11-12,17H,6-10,13H2,1-5H3
InChIKeyRDJOCRJKXNKJDX-UHFFFAOYSA-N
XLogP4.49
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-2-oxoheptyl) 2,4,6-trimethylbenzenesulfonate
CID 13003289
hexyl 2,4,6-trimethylbenzenesulfonate
CID 71416672
(3-butyl-2-oxoheptyl) 4-ethoxybenzenesulfonate
CID 12821636
(3-methyl-2-oxohexyl) 4-methylbenzenesulfonate
CID 12821620
N,N-dihexyl-2,4,6-trimethylbenzenesulfonamide
CID 19682365
2-(2-chloro-4,6-dimethylphenoxy)hexanoic acid
CID 54793121
[(2R)-2-(hydroxymethyl)pent-4-enyl] 2,4,6-trimethylbenzenesulfonate;(2S)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]pent-4-enoic acid
CID 163462631
(2,4,6-trimethylphenyl)sulfonyl ethaneperoxoate
CID 154216478
(2,2-dimethyl-3-phenylpropyl) 2,4,6-trimethylbenzenesulfonate
CID 10970062
2-[(3,5-dimethylphenyl)sulfonylamino]hexanoic acid
CID 60640613
N-(2-ethylhexyl)-2,4,6-trimethylbenzenesulfonamide
CID 5144200
[(1R,2R)-2-[(2,4,6-trimethylphenyl)sulfonyloxymethyl]cyclobutyl]methyl 2,4,6-trimethylbenzenesulfonate
CID 10648416

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate?
The IUPAC name of (2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate (CID 13003290) is (2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for (2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for (2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate is CCCCC(CCC)C(=O)COS(=O)(=O)c1c(C)cc(C)cc1C.
What is the InChIKey of (2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate?
The InChIKey is RDJOCRJKXNKJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4S/c1-6-8-10-17(9-7-2)18(20)13-23-24(21,22)19-15(4)11-14(3)12-16(19)5/h11-12,17H,6-10,13H2,1-5H3.
What are the key properties of (2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate?
(2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate has a molecular weight of 354.51 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3-propylheptyl) 2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 13003290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).