acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)

C16H14N2O8S2 — CID 172774685

IUPACacetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)
SMILESCC(=O)O.O=C1NS(=O)(=O)c2ccccc21.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/2C7H5NO3S.C2H4O2/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;1-2(3)4/h2*1-4H,(H,8,9);1H3,(H,3,4)
InChIKeyNKRDSOWWBRATKT-UHFFFAOYSA-N
MW426.43 g/mol
LogP0.33
Rot. Bonds

About acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)

acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one) (PubChem CID 172774685) has the molecular formula C16H14N2O8S2 and a molecular weight of 426.43 g/mol. Its IUPAC name is acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one).

Molecular Properties

Compound Nameacetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)
PubChem CID172774685
Molecular FormulaC16H14N2O8S2
Molecular Weight426.43 g/mol
Exact Mass426.02
IUPAC Nameacetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)
SMILESCC(=O)O.O=C1NS(=O)(=O)c2ccccc21.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/2C7H5NO3S.C2H4O2/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;1-2(3)4/h2*1-4H,(H,8,9);1H3,(H,3,4)
InChIKeyNKRDSOWWBRATKT-UHFFFAOYSA-N
XLogP0.33
TPSA163.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 66978509
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
CID 67677158
CID 67677158
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
CID 173439945
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
CID 174881995
CID 174881995
disodium;1,1-dioxo-1,2-benzothiazol-3-one;difluoride
CID 174471763

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)?
The IUPAC name of acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one) (CID 172774685) is acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one).
What is the SMILES notation for acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)?
The canonical SMILES for acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one) is CC(=O)O.O=C1NS(=O)(=O)c2ccccc21.O=C1NS(=O)(=O)c2ccccc21.
What is the InChIKey of acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)?
The InChIKey is NKRDSOWWBRATKT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H5NO3S.C2H4O2/c2*9-7-5-3-1-2-4-6(5)12(10,11)8-7;1-2(3)4/h2*1-4H,(H,8,9);1H3,(H,3,4).
What are the key properties of acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)?
acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one) has a molecular weight of 426.43 g/mol, XLogP of 0.33, 0 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one) is sourced from PubChem (CID 172774685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).