ethyl 2-hydroxypropane-1-sulfonate

C5H12O4S — CID 87391609

IUPACethyl 2-hydroxypropane-1-sulfonate
SMILESCCOS(=O)(=O)CC(C)O
InChIInChI=1S/C5H12O4S/c1-3-9-10(7,8)4-5(2)6/h5-6H,3-4H2,1-2H3
InChIKeyBKAZDHHNTARMGY-UHFFFAOYSA-N
MW168.21 g/mol
LogP-0.27
Rot. Bonds4

About ethyl 2-hydroxypropane-1-sulfonate

ethyl 2-hydroxypropane-1-sulfonate (PubChem CID 87391609) has the molecular formula C5H12O4S and a molecular weight of 168.21 g/mol. Its IUPAC name is ethyl 2-hydroxypropane-1-sulfonate.

Molecular Properties

Compound Nameethyl 2-hydroxypropane-1-sulfonate
PubChem CID87391609
Molecular FormulaC5H12O4S
Molecular Weight168.21 g/mol
Exact Mass168.05
IUPAC Nameethyl 2-hydroxypropane-1-sulfonate
SMILESCCOS(=O)(=O)CC(C)O
InChIInChI=1S/C5H12O4S/c1-3-9-10(7,8)4-5(2)6/h5-6H,3-4H2,1-2H3
InChIKeyBKAZDHHNTARMGY-UHFFFAOYSA-N
XLogP-0.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.21
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl sulfate;tetramethylphosphanium
CID 161050866
CID 87204647
CID 87204647
ethyl hydrogen sulfate
CID 6004
ethyl dodecane-1-sulfonate
CID 91372072
ethyl decane-1-sulfonate
CID 22672297
1-ethoxysulfonylethanesulfonic acid
CID 87494252
ethyl nonane-1-sulfonate
CID 152681372
bis(2-hydroxypropyl) sulfate
CID 175252820
2-hydroxy-1-sulfosulfonylpropane
CID 54346208
ethyl 2-(dihydroxyamino)ethanesulfonate
CID 54311459
azane;ethyl hexane-1-sulfonate
CID 174617270
4-ethoxysulfonylbutane-1-sulfonic acid
CID 123377726

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxypropane-1-sulfonate?
The IUPAC name of ethyl 2-hydroxypropane-1-sulfonate (CID 87391609) is ethyl 2-hydroxypropane-1-sulfonate.
What is the SMILES notation for ethyl 2-hydroxypropane-1-sulfonate?
The canonical SMILES for ethyl 2-hydroxypropane-1-sulfonate is CCOS(=O)(=O)CC(C)O.
What is the InChIKey of ethyl 2-hydroxypropane-1-sulfonate?
The InChIKey is BKAZDHHNTARMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O4S/c1-3-9-10(7,8)4-5(2)6/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 2-hydroxypropane-1-sulfonate?
ethyl 2-hydroxypropane-1-sulfonate has a molecular weight of 168.21 g/mol, XLogP of -0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxypropane-1-sulfonate is sourced from PubChem (CID 87391609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).