2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid

C9H14O6S — CID 115094542

IUPAC2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C2CCCCS2(=O)=O)O1
InChIInChI=1S/C9H14O6S/c10-8(11)6-5-14-9(15-6)7-3-1-2-4-16(7,12)13/h6-7,9H,1-5H2,(H,10,11)
InChIKeyNXKPFFXJEVZHDE-UHFFFAOYSA-N
MW250.27 g/mol
LogP-0.22
Rot. Bonds2

About 2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid

2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 115094542) has the molecular formula C9H14O6S and a molecular weight of 250.27 g/mol. Its IUPAC name is 2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid
PubChem CID115094542
Molecular FormulaC9H14O6S
Molecular Weight250.27 g/mol
Exact Mass250.05
IUPAC Name2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)C1COC(C2CCCCS2(=O)=O)O1
InChIInChI=1S/C9H14O6S/c10-8(11)6-5-14-9(15-6)7-3-1-2-4-16(7,12)13/h6-7,9H,1-5H2,(H,10,11)
InChIKeyNXKPFFXJEVZHDE-UHFFFAOYSA-N
XLogP-0.22
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-Dioxothian-4-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094439
2-[(1,1-Dioxothiolan-3-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094460
2-[(1,1-Dioxothian-4-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094481
2-(1,1-Dioxothian-3-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094501
2-(1,1-Dioxothiolan-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094521
2-(Thian-2-yl)-1,3-dioxolane-4-carboxylic acid
CID 115094543
2-[(1,1-Dioxothiolan-2-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094563
2-(Thiolan-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094564
2-[(1,1-Dioxothian-2-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094584
2-(Thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094585
2-[(1,1-Dioxothian-3-yl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094605
2-[2-(1,1-Dioxothian-2-yl)-1,3-dioxolan-4-yl]acetic acid
CID 117168958

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid (CID 115094542) is 2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid is O=C(O)C1COC(C2CCCCS2(=O)=O)O1.
What is the InChIKey of 2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is NXKPFFXJEVZHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O6S/c10-8(11)6-5-14-9(15-6)7-3-1-2-4-16(7,12)13/h6-7,9H,1-5H2,(H,10,11).
What are the key properties of 2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid?
2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 250.27 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothian-2-yl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 115094542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).