(2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid

C9H12O5S — CID 169241881

IUPAC(2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid
SMILESC/C=C\C(=C/C(=C\C)OS(=O)O)C(=O)O
InChIInChI=1S/C9H12O5S/c1-3-5-7(9(10)11)6-8(4-2)14-15(12)13/h3-6H,1-2H3,(H,10,11)(H,12,13)/b5-3-,7-6+,8-4+
InChIKeyJOIYBYLLVZSQQF-UUFQSFJUSA-N
MW232.26 g/mol
LogP1.63
Rot. Bonds5

About (2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid

(2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid (PubChem CID 169241881) has the molecular formula C9H12O5S and a molecular weight of 232.26 g/mol. Its IUPAC name is (2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid
PubChem CID169241881
Molecular FormulaC9H12O5S
Molecular Weight232.26 g/mol
Exact Mass232.04
IUPAC Name(2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid
SMILESC/C=C\C(=C/C(=C\C)OS(=O)O)C(=O)O
InChIInChI=1S/C9H12O5S/c1-3-5-7(9(10)11)6-8(4-2)14-15(12)13/h3-6H,1-2H3,(H,10,11)(H,12,13)/b5-3-,7-6+,8-4+
InChIKeyJOIYBYLLVZSQQF-UUFQSFJUSA-N
XLogP1.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

2-prop-1-enylbut-2-enedioic acid
CID 57025345
(2E)-2-ethylidenepent-3-enoic acid
CID 162183190
(but-2-enoylamino) hydrogen sulfite
CID 174802642
(E)-2-[(E)-prop-1-enyl]pent-2-enoic acid
CID 14178880
disulfino (Z)-but-2-enedioate
CID 174905476
but-2-enoyl sulfite
CID 174598611
2-sulfinooxyprop-2-enoic acid
CID 57470506
(E)-but-2-enoic acid
CID 637090
acetaldehyde;amino hydrogen sulfite
CID 87411142
hepta-2,5-dien-4-one
CID 54179619
(Z)-but-2-enedioic acid;N-methoxybut-2-enamide
CID 175709522
2-prop-1-enylundec-2-enoic acid
CID 142785547

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid?
The IUPAC name of (2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid (CID 169241881) is (2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid is C/C=C\C(=C/C(=C\C)OS(=O)O)C(=O)O.
What is the InChIKey of (2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid?
The InChIKey is JOIYBYLLVZSQQF-UUFQSFJUSA-N. The full InChI is InChI=1S/C9H12O5S/c1-3-5-7(9(10)11)6-8(4-2)14-15(12)13/h3-6H,1-2H3,(H,10,11)(H,12,13)/b5-3-,7-6+,8-4+.
What are the key properties of (2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid?
(2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid has a molecular weight of 232.26 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-2-[(Z)-prop-1-enyl]-4-sulfinooxyhexa-2,4-dienoic acid is sourced from PubChem (CID 169241881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).