2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid

C9H14O6S — CID 169088312

IUPAC2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid
SMILESCC(=O)OC(C(=O)O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14O6S/c1-6(10)15-8(9(11)12)7-2-4-16(13,14)5-3-7/h7-8H,2-5H2,1H3,(H,11,12)
InChIKeyIDQGNDQHUCIIFG-UHFFFAOYSA-N
MW250.27 g/mol
LogP-0.17
Rot. Bonds3

About 2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid

2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid (PubChem CID 169088312) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid.

Molecular Properties

Compound Name2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid
PubChem CID169088312
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid
SMILESCC(=O)OC(C(=O)O)C1CCS(=O)(=O)CC1
InChIInChI=1S/C9H14O6S/c1-6(10)15-8(9(11)12)7-2-4-16(13,14)5-3-7/h7-8H,2-5H2,1H3,(H,11,12)
InChIKeyIDQGNDQHUCIIFG-UHFFFAOYSA-N
XLogP-0.17
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid?
The IUPAC name of 2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid (CID 169088312) is 2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid.
What is the SMILES notation for 2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid?
The canonical SMILES for 2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid is CC(=O)OC(C(=O)O)C1CCS(=O)(=O)CC1.
What is the InChIKey of 2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid?
The InChIKey is IDQGNDQHUCIIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6S/c1-6(10)15-8(9(11)12)7-2-4-16(13,14)5-3-7/h7-8H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid?
2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid has a molecular weight of 250.27 g/mol, XLogP of -0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxy-2-(1,1-dioxothian-4-yl)acetic acid is sourced from PubChem (CID 169088312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).