2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid

C12H14O4S — CID 58795651

IUPAC2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid
SMILESC=C/C=C\c1c(S(=O)(=O)O)ccc(OC)c1C
InChIInChI=1S/C12H14O4S/c1-4-5-6-10-9(2)11(16-3)7-8-12(10)17(13,14)15/h4-8H,1H2,2-3H3,(H,13,14,15)/b6-5-
InChIKeyJRNRPZNFGOYBFQ-WAYWQWQTSA-N
MW254.31 g/mol
LogP2.45
Rot. Bonds4

About 2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid

2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid (PubChem CID 58795651) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid
PubChem CID58795651
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid
SMILESC=C/C=C\c1c(S(=O)(=O)O)ccc(OC)c1C
InChIInChI=1S/C12H14O4S/c1-4-5-6-10-9(2)11(16-3)7-8-12(10)17(13,14)15/h4-8H,1H2,2-3H3,(H,13,14,15)/b6-5-
InChIKeyJRNRPZNFGOYBFQ-WAYWQWQTSA-N
XLogP2.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid?
The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid (CID 58795651) is 2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid?
The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid is C=C/C=C\c1c(S(=O)(=O)O)ccc(OC)c1C.
What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid?
The InChIKey is JRNRPZNFGOYBFQ-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H14O4S/c1-4-5-6-10-9(2)11(16-3)7-8-12(10)17(13,14)15/h4-8H,1H2,2-3H3,(H,13,14,15)/b6-5-.
What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid?
2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid has a molecular weight of 254.31 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-buta-1,3-dienyl]-4-methoxy-3-methylbenzenesulfonic acid is sourced from PubChem (CID 58795651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).