1,1-dioxo-1,2-benzothiazol-3-one;hydrate

C7H7NO4S — CID 66978509

IUPAC1,1-dioxo-1,2-benzothiazol-3-one;hydrate
SMILESO.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H5NO3S.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);1H2
InChIKeyBPFBRCLHLQNRKL-UHFFFAOYSA-N
MW201.20 g/mol
LogP-0.71
Rot. Bonds

About 1,1-dioxo-1,2-benzothiazol-3-one;hydrate

1,1-dioxo-1,2-benzothiazol-3-one;hydrate (PubChem CID 66978509) has the molecular formula C7H7NO4S and a molecular weight of 201.20 g/mol. Its IUPAC name is 1,1-dioxo-1,2-benzothiazol-3-one;hydrate.

Molecular Properties

Compound Name1,1-dioxo-1,2-benzothiazol-3-one;hydrate
PubChem CID66978509
Molecular FormulaC7H7NO4S
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Name1,1-dioxo-1,2-benzothiazol-3-one;hydrate
SMILESO.O=C1NS(=O)(=O)c2ccccc21
InChIInChI=1S/C7H5NO3S.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);1H2
InChIKeyBPFBRCLHLQNRKL-UHFFFAOYSA-N
XLogP-0.71
TPSA94.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 5-0.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tris(1,1-dioxo-1,2-benzothiazol-3-one);iron;hydrate
CID 66878202
sodium;1,1-dioxo-1,2-benzothiazol-3-one;hydrate
CID 18324648
CID 67677158
CID 67677158
1,1-dioxo-1,2-benzothiazol-3-one;hydron
CID 135264124
1,1-dioxo-1,2-benzothiazol-3-one;iron
CID 175330188
1,2-Benzothiazol-3(2H)-one 1,1-dioxide disodium salt
CID 69118459
copper(1+);1,1-dioxo-1,2-benzothiazol-3-one
CID 23615957
1,1-dioxo-1,2-benzothiazol-3-one;iron;zinc
CID 175249806
pentacosasodium;1,1-dioxo-1,2-benzothiazol-3-one;hydride
CID 173439945
CID 174881995
CID 174881995
disodium;1,1-dioxo-1,2-benzothiazol-3-one;difluoride
CID 174471763
CID 173388656
CID 173388656

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;hydrate?
The IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;hydrate (CID 66978509) is 1,1-dioxo-1,2-benzothiazol-3-one;hydrate.
What is the SMILES notation for 1,1-dioxo-1,2-benzothiazol-3-one;hydrate?
The canonical SMILES for 1,1-dioxo-1,2-benzothiazol-3-one;hydrate is O.O=C1NS(=O)(=O)c2ccccc21.
What is the InChIKey of 1,1-dioxo-1,2-benzothiazol-3-one;hydrate?
The InChIKey is BPFBRCLHLQNRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S.H2O/c9-7-5-3-1-2-4-6(5)12(10,11)8-7;/h1-4H,(H,8,9);1H2.
What are the key properties of 1,1-dioxo-1,2-benzothiazol-3-one;hydrate?
1,1-dioxo-1,2-benzothiazol-3-one;hydrate has a molecular weight of 201.20 g/mol, XLogP of -0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,2-benzothiazol-3-one;hydrate is sourced from PubChem (CID 66978509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).