2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate

C15H33NO6S2 — CID 90673528

IUPAC2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCCNCCCCCCOS(=O)(=O)CCC
InChIInChI=1S/C15H33NO6S2/c1-3-5-15-24(19,20)22-13-11-16-10-8-6-7-9-12-21-23(17,18)14-4-2/h16H,3-15H2,1-2H3
InChIKeyMSQJBYDJOPTHQU-UHFFFAOYSA-N
MW387.56 g/mol
LogP2.04
Rot. Bonds17

About 2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate

2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate (PubChem CID 90673528) has the molecular formula C15H33NO6S2 and a molecular weight of 387.56 g/mol. Its IUPAC name is 2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate.

Molecular Properties

Compound Name2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate
PubChem CID90673528
Molecular FormulaC15H33NO6S2
Molecular Weight387.56 g/mol
Exact Mass387.17
IUPAC Name2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OCCNCCCCCCOS(=O)(=O)CCC
InChIInChI=1S/C15H33NO6S2/c1-3-5-15-24(19,20)22-13-11-16-10-8-6-7-9-12-21-23(17,18)14-4-2/h16H,3-15H2,1-2H3
InChIKeyMSQJBYDJOPTHQU-UHFFFAOYSA-N
XLogP2.04
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.56
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate?
The IUPAC name of 2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate (CID 90673528) is 2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate.
What is the SMILES notation for 2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate?
The canonical SMILES for 2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate is CCCCS(=O)(=O)OCCNCCCCCCOS(=O)(=O)CCC.
What is the InChIKey of 2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate?
The InChIKey is MSQJBYDJOPTHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33NO6S2/c1-3-5-15-24(19,20)22-13-11-16-10-8-6-7-9-12-21-23(17,18)14-4-2/h16H,3-15H2,1-2H3.
What are the key properties of 2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate?
2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate has a molecular weight of 387.56 g/mol, XLogP of 2.04, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-propylsulfonyloxyhexylamino)ethyl butane-1-sulfonate is sourced from PubChem (CID 90673528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).