but-1-ene;1-pentoxypropane-1-sulfonic acid

C12H26O4S — CID 174804840

IUPACbut-1-ene;1-pentoxypropane-1-sulfonic acid
SMILESC=CCC.CCCCCOC(CC)S(=O)(=O)O
InChIInChI=1S/C8H18O4S.C4H8/c1-3-5-6-7-12-8(4-2)13(9,10)11;1-3-4-2/h8H,3-7H2,1-2H3,(H,9,10,11);3H,1,4H2,2H3
InChIKeyUHYVQHVDIZSGQQ-UHFFFAOYSA-N
MW266.40 g/mol
LogP3.40
Rot. Bonds8

About but-1-ene;1-pentoxypropane-1-sulfonic acid

but-1-ene;1-pentoxypropane-1-sulfonic acid (PubChem CID 174804840) has the molecular formula C12H26O4S and a molecular weight of 266.40 g/mol. Its IUPAC name is but-1-ene;1-pentoxypropane-1-sulfonic acid.

Molecular Properties

Compound Namebut-1-ene;1-pentoxypropane-1-sulfonic acid
PubChem CID174804840
Molecular FormulaC12H26O4S
Molecular Weight266.40 g/mol
Exact Mass266.16
IUPAC Namebut-1-ene;1-pentoxypropane-1-sulfonic acid
SMILESC=CCC.CCCCCOC(CC)S(=O)(=O)O
InChIInChI=1S/C8H18O4S.C4H8/c1-3-5-6-7-12-8(4-2)13(9,10)11;1-3-4-2/h8H,3-7H2,1-2H3,(H,9,10,11);3H,1,4H2,2H3
InChIKeyUHYVQHVDIZSGQQ-UHFFFAOYSA-N
XLogP3.40
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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1-pentoxyethanesulfonic acid
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(2-butoxy-2-sulfoethyl)-trimethylazanium
CID 174506759
1-pent-1-en-3-yloxypentane
CID 88898435
1-(4-oxo-4-tridecoxybut-2-enoyl)oxypropane-1-sulfonic acid
CID 173229445
2-dodec-1-en-3-yloxyethyl hydrogen sulfate
CID 87607745
1-[1-(1-octadecoxybutylsulfonyl)butoxy]octadecane
CID 88651835
azane;1-propan-2-yloxydodecane;sulfuric acid
CID 175080413
icosane-9-sulfonic acid;prop-2-en-1-amine
CID 175529168
2-dodecoxy-2-hydroxyethanesulfonic acid
CID 141033814
1-dodecoxydodecane;prop-2-enyl hydrogen sulfate;sulfuric acid
CID 174806499
Sodium allyl dodecyl sulfosuccinate
CID 87080076

Frequently Asked Questions

What is the IUPAC name of but-1-ene;1-pentoxypropane-1-sulfonic acid?
The IUPAC name of but-1-ene;1-pentoxypropane-1-sulfonic acid (CID 174804840) is but-1-ene;1-pentoxypropane-1-sulfonic acid.
What is the SMILES notation for but-1-ene;1-pentoxypropane-1-sulfonic acid?
The canonical SMILES for but-1-ene;1-pentoxypropane-1-sulfonic acid is C=CCC.CCCCCOC(CC)S(=O)(=O)O.
What is the InChIKey of but-1-ene;1-pentoxypropane-1-sulfonic acid?
The InChIKey is UHYVQHVDIZSGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4S.C4H8/c1-3-5-6-7-12-8(4-2)13(9,10)11;1-3-4-2/h8H,3-7H2,1-2H3,(H,9,10,11);3H,1,4H2,2H3.
What are the key properties of but-1-ene;1-pentoxypropane-1-sulfonic acid?
but-1-ene;1-pentoxypropane-1-sulfonic acid has a molecular weight of 266.40 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;1-pentoxypropane-1-sulfonic acid is sourced from PubChem (CID 174804840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).