butanedioic acid;2-butoxyethanesulfonic acid

C10H20O8S — CID 88661040

IUPACbutanedioic acid;2-butoxyethanesulfonic acid
SMILESCCCCOCCS(=O)(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C6H14O4S.C4H6O4/c1-2-3-4-10-5-6-11(7,8)9;5-3(6)1-2-4(7)8/h2-6H2,1H3,(H,7,8,9);1-2H2,(H,5,6)(H,7,8)
InChIKeyBNNYWKQVHRVWPU-UHFFFAOYSA-N
MW300.33 g/mol
LogP0.63
Rot. Bonds9

About butanedioic acid;2-butoxyethanesulfonic acid

butanedioic acid;2-butoxyethanesulfonic acid (PubChem CID 88661040) has the molecular formula C10H20O8S and a molecular weight of 300.33 g/mol. Its IUPAC name is butanedioic acid;2-butoxyethanesulfonic acid.

Molecular Properties

Compound Namebutanedioic acid;2-butoxyethanesulfonic acid
PubChem CID88661040
Molecular FormulaC10H20O8S
Molecular Weight300.33 g/mol
Exact Mass300.09
IUPAC Namebutanedioic acid;2-butoxyethanesulfonic acid
SMILESCCCCOCCS(=O)(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C6H14O4S.C4H6O4/c1-2-3-4-10-5-6-11(7,8)9;5-3(6)1-2-4(7)8/h2-6H2,1H3,(H,7,8,9);1-2H2,(H,5,6)(H,7,8)
InChIKeyBNNYWKQVHRVWPU-UHFFFAOYSA-N
XLogP0.63
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-docosoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanesulfonic acid
CID 175793636
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CID 129061829
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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-butoxyethanesulfonic acid?
The IUPAC name of butanedioic acid;2-butoxyethanesulfonic acid (CID 88661040) is butanedioic acid;2-butoxyethanesulfonic acid.
What is the SMILES notation for butanedioic acid;2-butoxyethanesulfonic acid?
The canonical SMILES for butanedioic acid;2-butoxyethanesulfonic acid is CCCCOCCS(=O)(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;2-butoxyethanesulfonic acid?
The InChIKey is BNNYWKQVHRVWPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4S.C4H6O4/c1-2-3-4-10-5-6-11(7,8)9;5-3(6)1-2-4(7)8/h2-6H2,1H3,(H,7,8,9);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;2-butoxyethanesulfonic acid?
butanedioic acid;2-butoxyethanesulfonic acid has a molecular weight of 300.33 g/mol, XLogP of 0.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;2-butoxyethanesulfonic acid is sourced from PubChem (CID 88661040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).