2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride

C14H29ClO3S — CID 65005057

IUPAC2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride
SMILESCCCC(CCC)(COCCC(C)C)CS(=O)(=O)Cl
InChIInChI=1S/C14H29ClO3S/c1-5-8-14(9-6-2,12-19(15,16)17)11-18-10-7-13(3)4/h13H,5-12H2,1-4H3
InChIKeyXAVPCEGFDQROLA-UHFFFAOYSA-N
MW312.90 g/mol
LogP4.20
Rot. Bonds11

About 2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride

2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride (PubChem CID 65005057) has the molecular formula C14H29ClO3S and a molecular weight of 312.90 g/mol. Its IUPAC name is 2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride.

Molecular Properties

Compound Name2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride
PubChem CID65005057
Molecular FormulaC14H29ClO3S
Molecular Weight312.90 g/mol
Exact Mass312.15
IUPAC Name2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride
SMILESCCCC(CCC)(COCCC(C)C)CS(=O)(=O)Cl
InChIInChI=1S/C14H29ClO3S/c1-5-8-14(9-6-2,12-19(15,16)17)11-18-10-7-13(3)4/h13H,5-12H2,1-4H3
InChIKeyXAVPCEGFDQROLA-UHFFFAOYSA-N
XLogP4.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.90
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride?
The IUPAC name of 2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride (CID 65005057) is 2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride.
What is the SMILES notation for 2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride?
The canonical SMILES for 2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride is CCCC(CCC)(COCCC(C)C)CS(=O)(=O)Cl.
What is the InChIKey of 2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride?
The InChIKey is XAVPCEGFDQROLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29ClO3S/c1-5-8-14(9-6-2,12-19(15,16)17)11-18-10-7-13(3)4/h13H,5-12H2,1-4H3.
What are the key properties of 2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride?
2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride has a molecular weight of 312.90 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutoxymethyl)-2-propylpentane-1-sulfonyl chloride is sourced from PubChem (CID 65005057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).