1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride

C9H9ClO4S2 — CID 170912839

IUPAC1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C9H9ClO4S2/c10-16(13,14)8-3-4-9-7(6-8)2-1-5-15(9,11)12/h3-4,6H,1-2,5H2
InChIKeyHXKAYUBCJSGYGD-UHFFFAOYSA-N
MW280.75 g/mol
LogP1.33
Rot. Bonds1

About 1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride

1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride (PubChem CID 170912839) has the molecular formula C9H9ClO4S2 and a molecular weight of 280.75 g/mol. Its IUPAC name is 1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride.

Molecular Properties

Compound Name1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride
PubChem CID170912839
Molecular FormulaC9H9ClO4S2
Molecular Weight280.75 g/mol
Exact Mass279.96
IUPAC Name1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc2c(c1)CCCS2(=O)=O
InChIInChI=1S/C9H9ClO4S2/c10-16(13,14)8-3-4-9-7(6-8)2-1-5-15(9,11)12/h3-4,6H,1-2,5H2
InChIKeyHXKAYUBCJSGYGD-UHFFFAOYSA-N
XLogP1.33
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride?
The IUPAC name of 1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride (CID 170912839) is 1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride.
What is the SMILES notation for 1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride?
The canonical SMILES for 1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride is O=S(=O)(Cl)c1ccc2c(c1)CCCS2(=O)=O.
What is the InChIKey of 1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride?
The InChIKey is HXKAYUBCJSGYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4S2/c10-16(13,14)8-3-4-9-7(6-8)2-1-5-15(9,11)12/h3-4,6H,1-2,5H2.
What are the key properties of 1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride?
1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride has a molecular weight of 280.75 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-3,4-dihydro-2H-thiochromene-6-sulfonyl chloride is sourced from PubChem (CID 170912839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).