2-(3-methyloxiran-2-yl)ethanesulfonic acid

C5H10O4S — CID 54475008

IUPAC2-(3-methyloxiran-2-yl)ethanesulfonic acid
SMILESCC1OC1CCS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-4-5(9-4)2-3-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)
InChIKeyXKYIMUNSWIHPNP-UHFFFAOYSA-N
MW166.20 g/mol
LogP0.05
Rot. Bonds3

About 2-(3-methyloxiran-2-yl)ethanesulfonic acid

2-(3-methyloxiran-2-yl)ethanesulfonic acid (PubChem CID 54475008) has the molecular formula C5H10O4S and a molecular weight of 166.20 g/mol. Its IUPAC name is 2-(3-methyloxiran-2-yl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(3-methyloxiran-2-yl)ethanesulfonic acid
PubChem CID54475008
Molecular FormulaC5H10O4S
Molecular Weight166.20 g/mol
Exact Mass166.03
IUPAC Name2-(3-methyloxiran-2-yl)ethanesulfonic acid
SMILESCC1OC1CCS(=O)(=O)O
InChIInChI=1S/C5H10O4S/c1-4-5(9-4)2-3-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8)
InChIKeyXKYIMUNSWIHPNP-UHFFFAOYSA-N
XLogP0.05
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-Ethoxy-1-butanesulfonic acid
CID 407195
4-Ethoxy-1-pentanesulfonic acid
CID 407197
Sodium 4-ethoxypentane-1-sulfonic acid
CID 54605119
3-Methyloxirane-2-sulfonic acid
CID 9898844
2-Butoxyethanesulfonic acid
CID 12729688
3-Ethyloxirane-2-sulfonic acid
CID 13761998
2-Oxiranemethanesulfonic acid, methyl ester
CID 15853286
2-Methoxypropane-1-sulfonic acid
CID 19869934
3-Propoxybutane-1-sulfonic acid
CID 19880009
2-Methoxybutane-1-sulfonic acid
CID 20349100
2-Hexan-2-yloxyethanesulfonic acid
CID 20656407
1-(Oxiran-2-yl)pentane-2-sulfonic acid
CID 21616482

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyloxiran-2-yl)ethanesulfonic acid?
The IUPAC name of 2-(3-methyloxiran-2-yl)ethanesulfonic acid (CID 54475008) is 2-(3-methyloxiran-2-yl)ethanesulfonic acid.
What is the SMILES notation for 2-(3-methyloxiran-2-yl)ethanesulfonic acid?
The canonical SMILES for 2-(3-methyloxiran-2-yl)ethanesulfonic acid is CC1OC1CCS(=O)(=O)O.
What is the InChIKey of 2-(3-methyloxiran-2-yl)ethanesulfonic acid?
The InChIKey is XKYIMUNSWIHPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4S/c1-4-5(9-4)2-3-10(6,7)8/h4-5H,2-3H2,1H3,(H,6,7,8).
What are the key properties of 2-(3-methyloxiran-2-yl)ethanesulfonic acid?
2-(3-methyloxiran-2-yl)ethanesulfonic acid has a molecular weight of 166.20 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyloxiran-2-yl)ethanesulfonic acid is sourced from PubChem (CID 54475008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).