2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid

C6H5ClN2O6S — CID 16770340

IUPAC2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESO=C(O)Cn1cc(S(=O)(=O)Cl)c(=O)[nH]c1=O
InChIInChI=1S/C6H5ClN2O6S/c7-16(14,15)3-1-9(2-4(10)11)6(13)8-5(3)12/h1H,2H2,(H,10,11)(H,8,12,13)
InChIKeyGUXQICBWQXLKNY-UHFFFAOYSA-N
MW268.63 g/mol
LogP-1.45
Rot. Bonds3

About 2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid

2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid (PubChem CID 16770340) has the molecular formula C6H5ClN2O6S and a molecular weight of 268.63 g/mol. Its IUPAC name is 2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid.

Molecular Properties

Compound Name2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid
PubChem CID16770340
Molecular FormulaC6H5ClN2O6S
Molecular Weight268.63 g/mol
Exact Mass267.96
IUPAC Name2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid
SMILESO=C(O)Cn1cc(S(=O)(=O)Cl)c(=O)[nH]c1=O
InChIInChI=1S/C6H5ClN2O6S/c7-16(14,15)3-1-9(2-4(10)11)6(13)8-5(3)12/h1H,2H2,(H,10,11)(H,8,12,13)
InChIKeyGUXQICBWQXLKNY-UHFFFAOYSA-N
XLogP-1.45
TPSA126.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.63
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid?
The IUPAC name of 2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid (CID 16770340) is 2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid.
What is the SMILES notation for 2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid?
The canonical SMILES for 2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid is O=C(O)Cn1cc(S(=O)(=O)Cl)c(=O)[nH]c1=O.
What is the InChIKey of 2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid?
The InChIKey is GUXQICBWQXLKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClN2O6S/c7-16(14,15)3-1-9(2-4(10)11)6(13)8-5(3)12/h1H,2H2,(H,10,11)(H,8,12,13).
What are the key properties of 2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid?
2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid has a molecular weight of 268.63 g/mol, XLogP of -1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorosulfonyl-2,4-dioxopyrimidin-1-yl)acetic acid is sourced from PubChem (CID 16770340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).