(E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride

C8H13ClO4S2 — CID 115050701

IUPAC(E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C/C=C/C1CCCS(=O)(=O)C1
InChIInChI=1S/C8H13ClO4S2/c9-15(12,13)6-2-4-8-3-1-5-14(10,11)7-8/h2,4,8H,1,3,5-7H2/b4-2+
InChIKeyZTSCSYVOOMKUSJ-DUXPYHPUSA-N
MW272.77 g/mol
LogP0.94
Rot. Bonds3

About (E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride

(E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride (PubChem CID 115050701) has the molecular formula C8H13ClO4S2 and a molecular weight of 272.77 g/mol. Its IUPAC name is (E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride.

Molecular Properties

Compound Name(E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride
PubChem CID115050701
Molecular FormulaC8H13ClO4S2
Molecular Weight272.77 g/mol
Exact Mass271.99
IUPAC Name(E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride
SMILESO=S(=O)(Cl)C/C=C/C1CCCS(=O)(=O)C1
InChIInChI=1S/C8H13ClO4S2/c9-15(12,13)6-2-4-8-3-1-5-14(10,11)7-8/h2,4,8H,1,3,5-7H2/b4-2+
InChIKeyZTSCSYVOOMKUSJ-DUXPYHPUSA-N
XLogP0.94
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride?
The IUPAC name of (E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride (CID 115050701) is (E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride.
What is the SMILES notation for (E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride?
The canonical SMILES for (E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride is O=S(=O)(Cl)C/C=C/C1CCCS(=O)(=O)C1.
What is the InChIKey of (E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride?
The InChIKey is ZTSCSYVOOMKUSJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C8H13ClO4S2/c9-15(12,13)6-2-4-8-3-1-5-14(10,11)7-8/h2,4,8H,1,3,5-7H2/b4-2+.
What are the key properties of (E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride?
(E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride has a molecular weight of 272.77 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,1-dioxothian-3-yl)prop-2-ene-1-sulfonyl chloride is sourced from PubChem (CID 115050701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).