3-ethylsulfonyloxypropane-1-sulfonic acid

C5H12O6S2 — CID 123376952

IUPAC3-ethylsulfonyloxypropane-1-sulfonic acid
SMILESCCS(=O)(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C5H12O6S2/c1-2-13(9,10)11-4-3-5-12(6,7)8/h2-5H2,1H3,(H,6,7,8)
InChIKeyRYRPCWRODHXBNG-UHFFFAOYSA-N
MW232.28 g/mol
LogP-0.37
Rot. Bonds6

About 3-ethylsulfonyloxypropane-1-sulfonic acid

3-ethylsulfonyloxypropane-1-sulfonic acid (PubChem CID 123376952) has the molecular formula C5H12O6S2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-ethylsulfonyloxypropane-1-sulfonic acid.

Molecular Properties

Compound Name3-ethylsulfonyloxypropane-1-sulfonic acid
PubChem CID123376952
Molecular FormulaC5H12O6S2
Molecular Weight232.28 g/mol
Exact Mass232.01
IUPAC Name3-ethylsulfonyloxypropane-1-sulfonic acid
SMILESCCS(=O)(=O)OCCCS(=O)(=O)O
InChIInChI=1S/C5H12O6S2/c1-2-13(9,10)11-4-3-5-12(6,7)8/h2-5H2,1H3,(H,6,7,8)
InChIKeyRYRPCWRODHXBNG-UHFFFAOYSA-N
XLogP-0.37
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 ≤ 5-0.37
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

3-ethylsulfonyloxypropyl ethanesulfonate
CID 87127972
3-[2-[2-[3-(3-sulfopropoxysulfonyl)propylamino]ethylamino]ethylamino]propane-1-sulfonic acid
CID 172808172
3-chlorooxypropane-1-sulfonic acid
CID 22078943
pentyl ethanesulfonate
CID 19609002
4-ethoxysulfonylbutane-1-sulfonic acid
CID 123377726
butoxysulfonylmethanesulfonic acid
CID 151818041
decane-1-sulfonic acid;decyl hydrogen sulfate
CID 160659101
3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
2-(3-ethylsulfonyloxypropyl)pent-3-yne-1-sulfonic acid
CID 89235468
butane-1-sulfonic acid;sulfane
CID 174687882
CID 172853428
CID 172853428
5-ethoxypentane-1-sulfonic acid
CID 56995541

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyloxypropane-1-sulfonic acid?
The IUPAC name of 3-ethylsulfonyloxypropane-1-sulfonic acid (CID 123376952) is 3-ethylsulfonyloxypropane-1-sulfonic acid.
What is the SMILES notation for 3-ethylsulfonyloxypropane-1-sulfonic acid?
The canonical SMILES for 3-ethylsulfonyloxypropane-1-sulfonic acid is CCS(=O)(=O)OCCCS(=O)(=O)O.
What is the InChIKey of 3-ethylsulfonyloxypropane-1-sulfonic acid?
The InChIKey is RYRPCWRODHXBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O6S2/c1-2-13(9,10)11-4-3-5-12(6,7)8/h2-5H2,1H3,(H,6,7,8).
What are the key properties of 3-ethylsulfonyloxypropane-1-sulfonic acid?
3-ethylsulfonyloxypropane-1-sulfonic acid has a molecular weight of 232.28 g/mol, XLogP of -0.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyloxypropane-1-sulfonic acid is sourced from PubChem (CID 123376952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).