2-ethylhexyl 4-methylpentyl sulfite

C14H30O3S — CID 6420722

IUPAC2-ethylhexyl 4-methylpentyl sulfite
SMILESCCCCC(CC)COS(=O)OCCCC(C)C
InChIInChI=1S/C14H30O3S/c1-5-7-10-14(6-2)12-17-18(15)16-11-8-9-13(3)4/h13-14H,5-12H2,1-4H3
InChIKeyWAMXUMONYFATAP-UHFFFAOYSA-N
MW278.46 g/mol
LogP4.25
Rot. Bonds12

About 2-ethylhexyl 4-methylpentyl sulfite

2-ethylhexyl 4-methylpentyl sulfite (PubChem CID 6420722) has the molecular formula C14H30O3S and a molecular weight of 278.46 g/mol. Its IUPAC name is 2-ethylhexyl 4-methylpentyl sulfite.

Molecular Properties

Compound Name2-ethylhexyl 4-methylpentyl sulfite
PubChem CID6420722
Molecular FormulaC14H30O3S
Molecular Weight278.46 g/mol
Exact Mass278.19
IUPAC Name2-ethylhexyl 4-methylpentyl sulfite
SMILESCCCCC(CC)COS(=O)OCCCC(C)C
InChIInChI=1S/C14H30O3S/c1-5-7-10-14(6-2)12-17-18(15)16-11-8-9-13(3)4/h13-14H,5-12H2,1-4H3
InChIKeyWAMXUMONYFATAP-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Sodium Ethasulfate
CID 23662383
Sodium 2-ethylhexyl sulfate
CID 24181097
2-Ethylhexyl hydrogen sulfate
CID 31364
Sulfuric acid, mono(2-ethylhexyl) ester, ammonium salt (1:1)
CID 53470896
2-Propylpentyl Sulfamate
CID 71718858
2-Ethylhexyl prop-2-yn-1-yl sulfite
CID 209412
Sodium 2-ethylhexanolate
CID 23669613
2-Butyloctyl sulfate
CID 135398111
2-Ethylhexyl sulfate(1-)
CID 498033
Sulfurous acid, 2-ethylhexyl tridecyl ester
CID 6420778
2-Ethyl-1-hexanol, methyl ether
CID 14795002
(2R)-2-Ethyl-1-hexanesulfonic acid
CID 5496779

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 4-methylpentyl sulfite?
The IUPAC name of 2-ethylhexyl 4-methylpentyl sulfite (CID 6420722) is 2-ethylhexyl 4-methylpentyl sulfite.
What is the SMILES notation for 2-ethylhexyl 4-methylpentyl sulfite?
The canonical SMILES for 2-ethylhexyl 4-methylpentyl sulfite is CCCCC(CC)COS(=O)OCCCC(C)C.
What is the InChIKey of 2-ethylhexyl 4-methylpentyl sulfite?
The InChIKey is WAMXUMONYFATAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3S/c1-5-7-10-14(6-2)12-17-18(15)16-11-8-9-13(3)4/h13-14H,5-12H2,1-4H3.
What are the key properties of 2-ethylhexyl 4-methylpentyl sulfite?
2-ethylhexyl 4-methylpentyl sulfite has a molecular weight of 278.46 g/mol, XLogP of 4.25, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 4-methylpentyl sulfite is sourced from PubChem (CID 6420722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).