benzenesulfonic acid;but-1-ene-1-sulfonic acid

C10H14O6S2 — CID 162058011

IUPACbenzenesulfonic acid;but-1-ene-1-sulfonic acid
SMILESCCC=CS(=O)(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C4H8O3S/c7-10(8,9)6-4-2-1-3-5-6;1-2-3-4-8(5,6)7/h1-5H,(H,7,8,9);3-4H,2H2,1H3,(H,5,6,7)
InChIKeyYZLDIIRNKYXCCW-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.73
Rot. Bonds3

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

benzenesulfonic acid;but-1-ene-1-sulfonic acid (PubChem CID 162058011) has the molecular formula C10H14O6S2 and a molecular weight of 294.35 g/mol. Its IUPAC name is benzenesulfonic acid;but-1-ene-1-sulfonic acid.

Molecular Properties

Compound Namebenzenesulfonic acid;but-1-ene-1-sulfonic acid
PubChem CID162058011
Molecular FormulaC10H14O6S2
Molecular Weight294.35 g/mol
Exact Mass294.02
IUPAC Namebenzenesulfonic acid;but-1-ene-1-sulfonic acid
SMILESCCC=CS(=O)(=O)O.O=S(=O)(O)c1ccccc1
InChIInChI=1S/C6H6O3S.C4H8O3S/c7-10(8,9)6-4-2-1-3-5-6;1-2-3-4-8(5,6)7/h1-5H,(H,7,8,9);3-4H,2H2,1H3,(H,5,6,7)
InChIKeyYZLDIIRNKYXCCW-UHFFFAOYSA-N
XLogP1.73
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonic acid;mercury(1+);hydrate
CID 21150893
benzenesulfonic acid
CID 87196622
benzenesulfonic acid;propanoic acid
CID 6713682
potassium benzenesulfonic acid
CID 19930600
benzenesulfonic acid;manganese
CID 87184776
benzenesulfonic acid;silane
CID 175365915
benzenesulfonic acid;nonane
CID 158294552
benzenesulfonic acid;ethenamine
CID 175283513
tricalcium;benzenesulfonic acid;hydride
CID 173198982
but-1-enyl benzenesulfonate
CID 142644575
benzenesulfonic acid;butan-1-ol
CID 174774031
benzenesulfonic acid;formamide
CID 161208956

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;but-1-ene-1-sulfonic acid?
The IUPAC name of benzenesulfonic acid;but-1-ene-1-sulfonic acid (CID 162058011) is benzenesulfonic acid;but-1-ene-1-sulfonic acid.
What is the SMILES notation for benzenesulfonic acid;but-1-ene-1-sulfonic acid?
The canonical SMILES for benzenesulfonic acid;but-1-ene-1-sulfonic acid is CCC=CS(=O)(=O)O.O=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonic acid;but-1-ene-1-sulfonic acid?
The InChIKey is YZLDIIRNKYXCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C4H8O3S/c7-10(8,9)6-4-2-1-3-5-6;1-2-3-4-8(5,6)7/h1-5H,(H,7,8,9);3-4H,2H2,1H3,(H,5,6,7).
What are the key properties of benzenesulfonic acid;but-1-ene-1-sulfonic acid?
benzenesulfonic acid;but-1-ene-1-sulfonic acid has a molecular weight of 294.35 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;but-1-ene-1-sulfonic acid is sourced from PubChem (CID 162058011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).