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

C8H13ClO4S2 — CID 117266557

IUPAC3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride
SMILESC=C(CC1CCCCS1(=O)=O)S(=O)(=O)Cl
InChIInChI=1S/C8H13ClO4S2/c1-7(15(9,12)13)6-8-4-2-3-5-14(8,10)11/h8H,1-6H2
InChIKeySTRAXLNNVGFTMN-UHFFFAOYSA-N
MW272.77 g/mol
LogP1.43
Rot. Bonds3

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

3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride (PubChem CID 117266557) has the molecular formula C8H13ClO4S2 and a molecular weight of 272.77 g/mol. Its IUPAC name is 3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride.

Molecular Properties

Compound Name3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride
PubChem CID117266557
Molecular FormulaC8H13ClO4S2
Molecular Weight272.77 g/mol
Exact Mass271.99
IUPAC Name3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride
SMILESC=C(CC1CCCCS1(=O)=O)S(=O)(=O)Cl
InChIInChI=1S/C8H13ClO4S2/c1-7(15(9,12)13)6-8-4-2-3-5-14(8,10)11/h8H,1-6H2
InChIKeySTRAXLNNVGFTMN-UHFFFAOYSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1,1-dioxothian-2-yl]methanol
CID 94865465
2-[2-(isocyanatomethyl)prop-2-enyl]thiane 1,1-dioxide
CID 117268646
2-(1,1-dioxothian-2-yl)acetohydrazide
CID 84674346
N-[2-(1,1-dioxothian-2-yl)ethyl]-N-methylhydroxylamine
CID 105460990
2-(isocyanomethyl)thiane 1,1-dioxide
CID 117103151
N-[(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104519114
1-[2-(1,1-dioxothian-2-yl)ethyl]cyclopentan-1-ol
CID 115073727
1-[2-(1,1-dioxothian-2-yl)ethyl]cyclopropan-1-ol
CID 115073563
(1,1-dioxothiolan-2-yl)methanamine
CID 55289628
3-(1-propan-2-ylpiperidin-4-yl)prop-1-ene-2-sulfonyl chloride
CID 117266527
[2-[(1,1-dioxothian-2-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]methanol
CID 117153552
(1,1-dioxothiolan-2-yl)methyl methanesulfonate
CID 146441865

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride?
The IUPAC name of 3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride (CID 117266557) is 3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride.
What is the SMILES notation for 3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride?
The canonical SMILES for 3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride is C=C(CC1CCCCS1(=O)=O)S(=O)(=O)Cl.
What is the InChIKey of 3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride?
The InChIKey is STRAXLNNVGFTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO4S2/c1-7(15(9,12)13)6-8-4-2-3-5-14(8,10)11/h8H,1-6H2.
What are the key properties of 3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride?
3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride has a molecular weight of 272.77 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothian-2-yl)prop-1-ene-2-sulfonyl chloride is sourced from PubChem (CID 117266557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).