3-ethoxycarbonyl-3-sulfopentanoic acid

C8H14O7S — CID 87710286

IUPAC3-ethoxycarbonyl-3-sulfopentanoic acid
SMILESCCOC(=O)C(CC)(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H14O7S/c1-3-8(5-6(9)10,16(12,13)14)7(11)15-4-2/h3-5H2,1-2H3,(H,9,10)(H,12,13,14)
InChIKeyUBRPYCURAZBVLR-UHFFFAOYSA-N
MW254.26 g/mol
LogP0.06
Rot. Bonds6

About 3-ethoxycarbonyl-3-sulfopentanoic acid

3-ethoxycarbonyl-3-sulfopentanoic acid (PubChem CID 87710286) has the molecular formula C8H14O7S and a molecular weight of 254.26 g/mol. Its IUPAC name is 3-ethoxycarbonyl-3-sulfopentanoic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-3-sulfopentanoic acid
PubChem CID87710286
Molecular FormulaC8H14O7S
Molecular Weight254.26 g/mol
Exact Mass254.05
IUPAC Name3-ethoxycarbonyl-3-sulfopentanoic acid
SMILESCCOC(=O)C(CC)(CC(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H14O7S/c1-3-8(5-6(9)10,16(12,13)14)7(11)15-4-2/h3-5H2,1-2H3,(H,9,10)(H,12,13,14)
InChIKeyUBRPYCURAZBVLR-UHFFFAOYSA-N
XLogP0.06
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxyprop-2-enyl)-2-sulfobutanedioic acid
CID 173325202
3-butoxycarbonyl-5-ethyl-3-sulfononanoic acid
CID 172810088
1-ethoxy-2-fluoro-1-oxopropane-2-sulfonic acid
CID 90268260
3-carbamoyl-3-sulfohenicosanoic acid
CID 88790589
3-ethoxycarbonyl-3-methoxypentanoic acid
CID 118610918
disodium;2-ethyl-4-hydroxy-4-oxo-2-sulfobutanoate;undecylazanide
CID 163214366
sodium 3-ethoxycarbonyl-3-sulfononanoate
CID 158316955
5,5,6,6,7,7,8,8-octafluoro-3-(2,2,3,3,4,4,5,5-octafluoropentoxycarbonyl)-3-sulfooctanoic acid
CID 87172929
3-methoxycarbonyl-3-sulfohept-5-enoic acid
CID 141257436
2-decyl-2-sulfobutanedioic acid
CID 19078855
3-prop-1-enoxycarbonyl-3-sulfoundecanoic acid
CID 158623206
ethyl (2S)-2-hydroxy-2-(trifluoromethylsulfonyl)propanoate
CID 141120261

Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-3-sulfopentanoic acid?
The IUPAC name of 3-ethoxycarbonyl-3-sulfopentanoic acid (CID 87710286) is 3-ethoxycarbonyl-3-sulfopentanoic acid.
What is the SMILES notation for 3-ethoxycarbonyl-3-sulfopentanoic acid?
The canonical SMILES for 3-ethoxycarbonyl-3-sulfopentanoic acid is CCOC(=O)C(CC)(CC(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-ethoxycarbonyl-3-sulfopentanoic acid?
The InChIKey is UBRPYCURAZBVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O7S/c1-3-8(5-6(9)10,16(12,13)14)7(11)15-4-2/h3-5H2,1-2H3,(H,9,10)(H,12,13,14).
What are the key properties of 3-ethoxycarbonyl-3-sulfopentanoic acid?
3-ethoxycarbonyl-3-sulfopentanoic acid has a molecular weight of 254.26 g/mol, XLogP of 0.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-3-sulfopentanoic acid is sourced from PubChem (CID 87710286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).