3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride

C12H25ClO4S — CID 112590342

IUPAC3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride
SMILESCC(CCOCCOC(C)(C)C)CCS(=O)(=O)Cl
InChIInChI=1S/C12H25ClO4S/c1-11(6-10-18(13,14)15)5-7-16-8-9-17-12(2,3)4/h11H,5-10H2,1-4H3
InChIKeyUXZDCKCNERIBTQ-UHFFFAOYSA-N
MW300.85 g/mol
LogP2.80
Rot. Bonds9

About 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride

3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride (PubChem CID 112590342) has the molecular formula C12H25ClO4S and a molecular weight of 300.85 g/mol. Its IUPAC name is 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride.

Molecular Properties

Compound Name3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride
PubChem CID112590342
Molecular FormulaC12H25ClO4S
Molecular Weight300.85 g/mol
Exact Mass300.12
IUPAC Name3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride
SMILESCC(CCOCCOC(C)(C)C)CCS(=O)(=O)Cl
InChIInChI=1S/C12H25ClO4S/c1-11(6-10-18(13,14)15)5-7-16-8-9-17-12(2,3)4/h11H,5-10H2,1-4H3
InChIKeyUXZDCKCNERIBTQ-UHFFFAOYSA-N
XLogP2.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.85
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylpropan-2-yl)oxy]-1-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]butane
CID 155769092
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]butan-2-amine
CID 112587422
2-methyl-2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 134597159
2-methyl-2-[2-(2-propoxyethoxy)ethoxy]propane
CID 87735391
3,5,5-trimethyl-1-[3-[3-[3-(3,5,5-trimethylhexoxy)propoxy]propoxy]propoxy]hexane
CID 58682902
5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonamide
CID 112590353
3-methyl-1-[3-[3-[3-[3-[(2-methylpropan-2-yl)oxy]propoxy]propoxy]propoxy]propoxy]butane
CID 139316697
2,2-dimethyl-1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 134553502
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-methylpropane
CID 134553507
1,3-bis[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2,2-bis[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]propane
CID 122607174
1-[4-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]butoxy]-4-propoxybutane
CID 134553508
3,5,5-trimethyl-1-[2-(3,5,5-trimethylhexoxy)propan-2-yloxy]hexane
CID 141134456

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride?
The IUPAC name of 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride (CID 112590342) is 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride.
What is the SMILES notation for 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride?
The canonical SMILES for 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride is CC(CCOCCOC(C)(C)C)CCS(=O)(=O)Cl.
What is the InChIKey of 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride?
The InChIKey is UXZDCKCNERIBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25ClO4S/c1-11(6-10-18(13,14)15)5-7-16-8-9-17-12(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride?
3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride has a molecular weight of 300.85 g/mol, XLogP of 2.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]pentane-1-sulfonyl chloride is sourced from PubChem (CID 112590342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).