acetic acid;propylsulfonyl propane-1-sulfonate

C8H18O7S2 — CID 146345923

IUPACacetic acid;propylsulfonyl propane-1-sulfonate
SMILESCC(=O)O.CCCS(=O)(=O)OS(=O)(=O)CCC
InChIInChI=1S/C6H14O5S2.C2H4O2/c1-3-5-12(7,8)11-13(9,10)6-4-2;1-2(3)4/h3-6H2,1-2H3;1H3,(H,3,4)
InChIKeyAPERBQOLPFMFMG-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.57
Rot. Bonds6

About acetic acid;propylsulfonyl propane-1-sulfonate

acetic acid;propylsulfonyl propane-1-sulfonate (PubChem CID 146345923) has the molecular formula C8H18O7S2 and a molecular weight of 290.36 g/mol. Its IUPAC name is acetic acid;propylsulfonyl propane-1-sulfonate.

Molecular Properties

Compound Nameacetic acid;propylsulfonyl propane-1-sulfonate
PubChem CID146345923
Molecular FormulaC8H18O7S2
Molecular Weight290.36 g/mol
Exact Mass290.05
IUPAC Nameacetic acid;propylsulfonyl propane-1-sulfonate
SMILESCC(=O)O.CCCS(=O)(=O)OS(=O)(=O)CCC
InChIInChI=1S/C6H14O5S2.C2H4O2/c1-3-5-12(7,8)11-13(9,10)6-4-2;1-2(3)4/h3-6H2,1-2H3;1H3,(H,3,4)
InChIKeyAPERBQOLPFMFMG-UHFFFAOYSA-N
XLogP0.57
TPSA114.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze acetic acid;propylsulfonyl propane-1-sulfonate with MolForge

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

Launch Full Analysis

Related Compounds

propylsulfonyl propane-1-sulfonate
CID 11031687
propylsulfonyl benzenesulfonate
CID 174788373
acetic acid;butane-1-sulfonic acid
CID 87107908
acetic acid;azane;propan-1-amine
CID 22269600
hydroxy-oxo-propylsulfonyloxyphosphanium
CID 174575206
acetic acid;ruthenium
CID 175502908
2-(2-hydroxypropylimino)ethylsulfonyl propane-1-sulfonate
CID 56974207
CID 175973653
CID 175973653
propylsulfonyl formate
CID 87151772
(tripropyl-λ4-sulfanyl) acetate
CID 140685891
2-(2-sulfoethylsulfonyloxysulfonyl)ethanesulfonic acid
CID 87128284
acetic acid;azane;propane
CID 173127482

Frequently Asked Questions

What is the IUPAC name of acetic acid;propylsulfonyl propane-1-sulfonate?
The IUPAC name of acetic acid;propylsulfonyl propane-1-sulfonate (CID 146345923) is acetic acid;propylsulfonyl propane-1-sulfonate.
What is the SMILES notation for acetic acid;propylsulfonyl propane-1-sulfonate?
The canonical SMILES for acetic acid;propylsulfonyl propane-1-sulfonate is CC(=O)O.CCCS(=O)(=O)OS(=O)(=O)CCC.
What is the InChIKey of acetic acid;propylsulfonyl propane-1-sulfonate?
The InChIKey is APERBQOLPFMFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O5S2.C2H4O2/c1-3-5-12(7,8)11-13(9,10)6-4-2;1-2(3)4/h3-6H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;propylsulfonyl propane-1-sulfonate?
acetic acid;propylsulfonyl propane-1-sulfonate has a molecular weight of 290.36 g/mol, XLogP of 0.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;propylsulfonyl propane-1-sulfonate is sourced from PubChem (CID 146345923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).