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

C7H6NO3S+ — CID 135264124

IUPAC1,1-dioxo-1,2-benzothiazol-3-one;hydron
SMILESO=C1NS(=O)(=O)c2ccccc21.[H+]
InChIInChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/p+1
InChIKeyCVHZOJJKTDOEJC-UHFFFAOYSA-O
MW184.20 g/mol
LogP0.23
Rot. Bonds

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

1,1-dioxo-1,2-benzothiazol-3-one;hydron (PubChem CID 135264124) has the molecular formula C7H6NO3S+ and a molecular weight of 184.20 g/mol. Its IUPAC name is 1,1-dioxo-1,2-benzothiazol-3-one;hydron.

Molecular Properties

Compound Name1,1-dioxo-1,2-benzothiazol-3-one;hydron
PubChem CID135264124
Molecular FormulaC7H6NO3S+
Molecular Weight184.20 g/mol
Exact Mass184.01
IUPAC Name1,1-dioxo-1,2-benzothiazol-3-one;hydron
SMILESO=C1NS(=O)(=O)c2ccccc21.[H+]
InChIInChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/p+1
InChIKeyCVHZOJJKTDOEJC-UHFFFAOYSA-O
XLogP0.23
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
acetic acid;bis(1,1-dioxo-1,2-benzothiazol-3-one)
CID 172774685

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;hydron?
The IUPAC name of 1,1-dioxo-1,2-benzothiazol-3-one;hydron (CID 135264124) is 1,1-dioxo-1,2-benzothiazol-3-one;hydron.
What is the SMILES notation for 1,1-dioxo-1,2-benzothiazol-3-one;hydron?
The canonical SMILES for 1,1-dioxo-1,2-benzothiazol-3-one;hydron is O=C1NS(=O)(=O)c2ccccc21.[H+].
What is the InChIKey of 1,1-dioxo-1,2-benzothiazol-3-one;hydron?
The InChIKey is CVHZOJJKTDOEJC-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)/p+1.
What are the key properties of 1,1-dioxo-1,2-benzothiazol-3-one;hydron?
1,1-dioxo-1,2-benzothiazol-3-one;hydron has a molecular weight of 184.20 g/mol, XLogP of 0.23, 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;hydron is sourced from PubChem (CID 135264124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).