(Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride

C8H13ClO4S2 — CID 117267409

IUPAC(Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C/C=C\CC1CCS(=O)(=O)C1
InChIInChI=1S/C8H13ClO4S2/c9-15(12,13)5-2-1-3-8-4-6-14(10,11)7-8/h1-2,8H,3-7H2/b2-1-
InChIKeyRNXUYKOTEQBVCM-UPHRSURJSA-N
MW272.77 g/mol
LogP0.94
Rot. Bonds4

About (Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride

(Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride (PubChem CID 117267409) has the molecular formula C8H13ClO4S2 and a molecular weight of 272.77 g/mol. Its IUPAC name is (Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride.

Molecular Properties

Compound Name(Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride
PubChem CID117267409
Molecular FormulaC8H13ClO4S2
Molecular Weight272.77 g/mol
Exact Mass271.99
IUPAC Name(Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C/C=C\CC1CCS(=O)(=O)C1
InChIInChI=1S/C8H13ClO4S2/c9-15(12,13)5-2-1-3-8-4-6-14(10,11)7-8/h1-2,8H,3-7H2/b2-1-
InChIKeyRNXUYKOTEQBVCM-UPHRSURJSA-N
XLogP0.94
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.77
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,3a,4,7,7a-Hexahydro-1-benzothiophene 1,1-dioxide
CID 145271
(3aE,6Z)-1,3,5,8,9,9a-hexahydrocycloocta[c]thiophene 2,2-dioxide
CID 101190092
trans-2-Vinyl-5-propenyl 3-methylsulfolane
CID 129811261
(1E,8E)-6lambda6,13lambda6-dithiatricyclo[9.3.0.04,8]tetradeca-1,8-diene 6,6,13,13-tetraoxide
CID 139250136
(3aR,7aR)-2,3,3a,4,7,7a-hexahydro-1-benzothiophene 1,1-dioxide
CID 1380503
3-Prop-2-enylthiolane 1,1-dioxide
CID 70441335
3,4-dimethyl-5-[(E)-prop-1-enyl]thiolane-2-sulfinate
CID 135344483
5-methyl-5-(2-methylsulfonylethyl)-2H-thiophene
CID 141469361
2-methyl-2-(2-methylsulfonylethyl)-5-propan-2-yl-3H-thiophene
CID 141469368
5-methyl-5-(2-methylsulfonylethyl)-2-propan-2-yl-2H-thiophene
CID 141469370
2,3-Bis(ethenyl)thiolane 1,1-dioxide
CID 141707879
2-methylidene-3a,7a-dihydro-3H-1-benzothiophene 1,1-dioxide
CID 145634036

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride?
The IUPAC name of (Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride (CID 117267409) is (Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride.
What is the SMILES notation for (Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride?
The canonical SMILES for (Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride is O=S(=O)(Cl)C/C=C\CC1CCS(=O)(=O)C1.
What is the InChIKey of (Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride?
The InChIKey is RNXUYKOTEQBVCM-UPHRSURJSA-N. The full InChI is InChI=1S/C8H13ClO4S2/c9-15(12,13)5-2-1-3-8-4-6-14(10,11)7-8/h1-2,8H,3-7H2/b2-1-.
What are the key properties of (Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride?
(Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride has a molecular weight of 272.77 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1,1-dioxothiolan-3-yl)but-2-ene-1-sulfonyl chloride is sourced from PubChem (CID 117267409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).