butoxysulfonylmethanesulfonic acid

C5H12O6S2 — CID 151818041

IUPACbutoxysulfonylmethanesulfonic acid
SMILESCCCCOS(=O)(=O)CS(=O)(=O)O
InChIInChI=1S/C5H12O6S2/c1-2-3-4-11-13(9,10)5-12(6,7)8/h2-5H2,1H3,(H,6,7,8)
InChIKeySCAOACGRSIOEFC-UHFFFAOYSA-N
MW232.28 g/mol
LogP-0.02
Rot. Bonds6

About butoxysulfonylmethanesulfonic acid

butoxysulfonylmethanesulfonic acid (PubChem CID 151818041) has the molecular formula C5H12O6S2 and a molecular weight of 232.28 g/mol. Its IUPAC name is butoxysulfonylmethanesulfonic acid.

Molecular Properties

Compound Namebutoxysulfonylmethanesulfonic acid
PubChem CID151818041
Molecular FormulaC5H12O6S2
Molecular Weight232.28 g/mol
Exact Mass232.01
IUPAC Namebutoxysulfonylmethanesulfonic acid
SMILESCCCCOS(=O)(=O)CS(=O)(=O)O
InChIInChI=1S/C5H12O6S2/c1-2-3-4-11-13(9,10)5-12(6,7)8/h2-5H2,1H3,(H,6,7,8)
InChIKeySCAOACGRSIOEFC-UHFFFAOYSA-N
XLogP-0.02
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

butyl hydrogen sulfate;heptane
CID 175360663
butyl hydrogen sulfate;phosphane
CID 173112718
butyl pentane-1-sulfonate
CID 87956203
decyl hydrogen sulfate;dodecyl hydrogen sulfate
CID 87746197
butyl hydrogen sulfate;hydrazine
CID 88762415
pentyl ethanesulfonate
CID 19609002
CID 170845374
CID 170845374
azanium decyl hydrogen sulfate
CID 21115891
hexadecyl octane-1-sulfonate
CID 172859291
magnesium icosyl hydrogen sulfate
CID 21125099
alumane;octadecyl hydrogen sulfate
CID 175420064
tridecyl tridecane-1-sulfonate
CID 123645713

Frequently Asked Questions

What is the IUPAC name of butoxysulfonylmethanesulfonic acid?
The IUPAC name of butoxysulfonylmethanesulfonic acid (CID 151818041) is butoxysulfonylmethanesulfonic acid.
What is the SMILES notation for butoxysulfonylmethanesulfonic acid?
The canonical SMILES for butoxysulfonylmethanesulfonic acid is CCCCOS(=O)(=O)CS(=O)(=O)O.
What is the InChIKey of butoxysulfonylmethanesulfonic acid?
The InChIKey is SCAOACGRSIOEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6S2/c1-2-3-4-11-13(9,10)5-12(6,7)8/h2-5H2,1H3,(H,6,7,8).
What are the key properties of butoxysulfonylmethanesulfonic acid?
butoxysulfonylmethanesulfonic acid has a molecular weight of 232.28 g/mol, XLogP of -0.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butoxysulfonylmethanesulfonic acid is sourced from PubChem (CID 151818041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).