2-(3-ethoxypropylsulfanyl)ethanesulfonic acid

C7H16O4S2 — CID 118248625

IUPAC2-(3-ethoxypropylsulfanyl)ethanesulfonic acid
SMILESCCOCCCSCCS(=O)(=O)O
InChIInChI=1S/C7H16O4S2/c1-2-11-4-3-5-12-6-7-13(8,9)10/h2-7H2,1H3,(H,8,9,10)
InChIKeyIQZXNIQVXBALJY-UHFFFAOYSA-N
MW228.33 g/mol
LogP1.03
Rot. Bonds8

About 2-(3-ethoxypropylsulfanyl)ethanesulfonic acid

2-(3-ethoxypropylsulfanyl)ethanesulfonic acid (PubChem CID 118248625) has the molecular formula C7H16O4S2 and a molecular weight of 228.33 g/mol. Its IUPAC name is 2-(3-ethoxypropylsulfanyl)ethanesulfonic acid.

Molecular Properties

Compound Name2-(3-ethoxypropylsulfanyl)ethanesulfonic acid
PubChem CID118248625
Molecular FormulaC7H16O4S2
Molecular Weight228.33 g/mol
Exact Mass228.05
IUPAC Name2-(3-ethoxypropylsulfanyl)ethanesulfonic acid
SMILESCCOCCCSCCS(=O)(=O)O
InChIInChI=1S/C7H16O4S2/c1-2-11-4-3-5-12-6-7-13(8,9)10/h2-7H2,1H3,(H,8,9,10)
InChIKeyIQZXNIQVXBALJY-UHFFFAOYSA-N
XLogP1.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxypentane-1-sulfonic acid
CID 56995541
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
CID 10748695
2-(3-ethoxypropylsulfanyl)ethanamine
CID 65175244
2-(2-ethylsulfanylethoxy)ethanesulfonic acid
CID 140919026
6-(3-ethoxypropylamino)hexane-1-sulfonic acid
CID 151406312
3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721
2-(2-ethylsulfanylethylsulfanyl)ethanesulfonic acid;sulfur trioxide
CID 162124734
1-ethoxy-2-[2-[2-[2-(2-ethoxyethylsulfanyl)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethane
CID 5171446
3-(ethoxysulfanyloxymethylsulfanyl)propane-1-sulfonic acid
CID 141095908
sodium;ethoxyethane;hydride;propane-1-sulfonic acid
CID 174886586
12-(3-ethoxypropylsulfanyl)dodecyl-dimethyl-(3,3,3-trifluoropropyl)-λ4-sulfane
CID 162744342
methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
CID 65419600

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropylsulfanyl)ethanesulfonic acid?
The IUPAC name of 2-(3-ethoxypropylsulfanyl)ethanesulfonic acid (CID 118248625) is 2-(3-ethoxypropylsulfanyl)ethanesulfonic acid.
What is the SMILES notation for 2-(3-ethoxypropylsulfanyl)ethanesulfonic acid?
The canonical SMILES for 2-(3-ethoxypropylsulfanyl)ethanesulfonic acid is CCOCCCSCCS(=O)(=O)O.
What is the InChIKey of 2-(3-ethoxypropylsulfanyl)ethanesulfonic acid?
The InChIKey is IQZXNIQVXBALJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4S2/c1-2-11-4-3-5-12-6-7-13(8,9)10/h2-7H2,1H3,(H,8,9,10).
What are the key properties of 2-(3-ethoxypropylsulfanyl)ethanesulfonic acid?
2-(3-ethoxypropylsulfanyl)ethanesulfonic acid has a molecular weight of 228.33 g/mol, XLogP of 1.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropylsulfanyl)ethanesulfonic acid is sourced from PubChem (CID 118248625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).