3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid

C10H20O6S — CID 139608207

IUPAC3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid
SMILESCCCCOCC(=O)COCCCS(=O)(=O)O
InChIInChI=1S/C10H20O6S/c1-2-3-5-15-8-10(11)9-16-6-4-7-17(12,13)14/h2-9H2,1H3,(H,12,13,14)
InChIKeyNWKQZAWYLWIKPL-UHFFFAOYSA-N
MW268.33 g/mol
LogP0.67
Rot. Bonds11

About 3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid

3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid (PubChem CID 139608207) has the molecular formula C10H20O6S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid
PubChem CID139608207
Molecular FormulaC10H20O6S
Molecular Weight268.33 g/mol
Exact Mass268.10
IUPAC Name3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid
SMILESCCCCOCC(=O)COCCCS(=O)(=O)O
InChIInChI=1S/C10H20O6S/c1-2-3-5-15-8-10(11)9-16-6-4-7-17(12,13)14/h2-9H2,1H3,(H,12,13,14)
InChIKeyNWKQZAWYLWIKPL-UHFFFAOYSA-N
XLogP0.67
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 50.67
H-Bond Donors ≤ 51
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

3-[2-[2-[2-[2-(2-tridecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propane-1-sulfonic acid
CID 59638865
butanedioic acid;2-butoxyethanesulfonic acid
CID 88661040
butane-1-sulfonic acid;sulfane
CID 174687882
CID 172853428
CID 172853428
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
acetic acid;butane-1-sulfonic acid
CID 87107908
5-ethoxypentane-1-sulfonic acid
CID 56995541
CID 172750944
CID 172750944
decane-1-sulfonic acid
CID 157391186
sodium;butane-1-sulfonic acid;hydroxide
CID 175272255
gold;pentane-1-sulfonic acid
CID 174800543
3-heptanoyloxypropane-1-sulfonic acid
CID 165097542

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid?
The IUPAC name of 3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid (CID 139608207) is 3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid is CCCCOCC(=O)COCCCS(=O)(=O)O.
What is the InChIKey of 3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid?
The InChIKey is NWKQZAWYLWIKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O6S/c1-2-3-5-15-8-10(11)9-16-6-4-7-17(12,13)14/h2-9H2,1H3,(H,12,13,14).
What are the key properties of 3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid?
3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid has a molecular weight of 268.33 g/mol, XLogP of 0.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxy-2-oxopropoxy)propane-1-sulfonic acid is sourced from PubChem (CID 139608207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).