butylsulfonyl butane-1-sulfonate

C8H18O5S2 — CID 13107255

IUPACbutylsulfonyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OS(=O)(=O)CCCC
InChIInChI=1S/C8H18O5S2/c1-3-5-7-14(9,10)13-15(11,12)8-6-4-2/h3-8H2,1-2H3
InChIKeyHXJNXHRCVBYKFI-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.26
Rot. Bonds8

About butylsulfonyl butane-1-sulfonate

butylsulfonyl butane-1-sulfonate (PubChem CID 13107255) has the molecular formula C8H18O5S2 and a molecular weight of 258.36 g/mol. Its IUPAC name is butylsulfonyl butane-1-sulfonate.

Molecular Properties

Compound Namebutylsulfonyl butane-1-sulfonate
PubChem CID13107255
Molecular FormulaC8H18O5S2
Molecular Weight258.36 g/mol
Exact Mass258.06
IUPAC Namebutylsulfonyl butane-1-sulfonate
SMILESCCCCS(=O)(=O)OS(=O)(=O)CCCC
InChIInChI=1S/C8H18O5S2/c1-3-5-7-14(9,10)13-15(11,12)8-6-4-2/h3-8H2,1-2H3
InChIKeyHXJNXHRCVBYKFI-UHFFFAOYSA-N
XLogP1.26
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butylsulfonyl butane-1-sulfonate?
The IUPAC name of butylsulfonyl butane-1-sulfonate (CID 13107255) is butylsulfonyl butane-1-sulfonate.
What is the SMILES notation for butylsulfonyl butane-1-sulfonate?
The canonical SMILES for butylsulfonyl butane-1-sulfonate is CCCCS(=O)(=O)OS(=O)(=O)CCCC.
What is the InChIKey of butylsulfonyl butane-1-sulfonate?
The InChIKey is HXJNXHRCVBYKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O5S2/c1-3-5-7-14(9,10)13-15(11,12)8-6-4-2/h3-8H2,1-2H3.
What are the key properties of butylsulfonyl butane-1-sulfonate?
butylsulfonyl butane-1-sulfonate has a molecular weight of 258.36 g/mol, XLogP of 1.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butylsulfonyl butane-1-sulfonate is sourced from PubChem (CID 13107255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).