buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid

C11H14O4S — CID 71394509

IUPACbuta-1,2-dien-1-ol;4-methylbenzenesulfonic acid
SMILESCC=C=CO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C4H6O/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5/h2-5H,1H3,(H,8,9,10);2,4-5H,1H3
InChIKeyHIJMLGCPRLKFCP-UHFFFAOYSA-N
MW242.30 g/mol
LogP2.47
Rot. Bonds1

About buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid

buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid (PubChem CID 71394509) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namebuta-1,2-dien-1-ol;4-methylbenzenesulfonic acid
PubChem CID71394509
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Namebuta-1,2-dien-1-ol;4-methylbenzenesulfonic acid
SMILESCC=C=CO.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C7H8O3S.C4H6O/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5/h2-5H,1H3,(H,8,9,10);2,4-5H,1H3
InChIKeyHIJMLGCPRLKFCP-UHFFFAOYSA-N
XLogP2.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-methylbenzenesulfonic acid
CID 157221593
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597
azane;4-methylbenzenesulfonic acid;hydrate
CID 87973171
methanol;4-methylbenzenesulfonic acid;nickel
CID 162157785
benzene;4-methylbenzenesulfonic acid
CID 22637252
ethene;bis(4-methylbenzenesulfonic acid)
CID 175141625
(125I)iodomethane;4-methylbenzenesulfonic acid
CID 158752448
bis(cyclopentane);bis(4-methylbenzenesulfonic acid);titanium(2+)
CID 23230882
dichloromethane;4-methylbenzenesulfonic acid
CID 158574203
benzene-1,2,3-triol;tris(4-methylbenzenesulfonic acid)
CID 173157678

Frequently Asked Questions

What is the IUPAC name of buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid?
The IUPAC name of buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid (CID 71394509) is buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid.
What is the SMILES notation for buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid?
The canonical SMILES for buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid is CC=C=CO.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid?
The InChIKey is HIJMLGCPRLKFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3S.C4H6O/c1-6-2-4-7(5-3-6)11(8,9)10;1-2-3-4-5/h2-5H,1H3,(H,8,9,10);2,4-5H,1H3.
What are the key properties of buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid?
buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid has a molecular weight of 242.30 g/mol, XLogP of 2.47, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,2-dien-1-ol;4-methylbenzenesulfonic acid is sourced from PubChem (CID 71394509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).