(3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate

C10H22O8S3 — CID 90674486

IUPAC(3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate
SMILESCCCCS(=O)(=O)C(CCOS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C10H22O8S3/c1-4-5-8-21(15,16)10(9-18-20(3,13)14)6-7-17-19(2,11)12/h10H,4-9H2,1-3H3
InChIKeyQYKPBKAVFLELCT-UHFFFAOYSA-N
MW366.48 g/mol
LogP-0.09
Rot. Bonds11

About (3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate

(3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate (PubChem CID 90674486) has the molecular formula C10H22O8S3 and a molecular weight of 366.48 g/mol. Its IUPAC name is (3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate.

Molecular Properties

Compound Name(3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate
PubChem CID90674486
Molecular FormulaC10H22O8S3
Molecular Weight366.48 g/mol
Exact Mass366.05
IUPAC Name(3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate
SMILESCCCCS(=O)(=O)C(CCOS(C)(=O)=O)COS(C)(=O)=O
InChIInChI=1S/C10H22O8S3/c1-4-5-8-21(15,16)10(9-18-20(3,13)14)6-7-17-19(2,11)12/h10H,4-9H2,1-3H3
InChIKeyQYKPBKAVFLELCT-UHFFFAOYSA-N
XLogP-0.09
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate 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 (3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate?
The IUPAC name of (3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate (CID 90674486) is (3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate.
What is the SMILES notation for (3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate?
The canonical SMILES for (3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate is CCCCS(=O)(=O)C(CCOS(C)(=O)=O)COS(C)(=O)=O.
What is the InChIKey of (3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate?
The InChIKey is QYKPBKAVFLELCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O8S3/c1-4-5-8-21(15,16)10(9-18-20(3,13)14)6-7-17-19(2,11)12/h10H,4-9H2,1-3H3.
What are the key properties of (3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate?
(3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate has a molecular weight of 366.48 g/mol, XLogP of -0.09, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylsulfonyl-4-methylsulfonyloxybutyl) methanesulfonate is sourced from PubChem (CID 90674486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).