3-sulfamoylbenzenesulfinate

C6H6NO4S2- — CID 19860050

IUPAC3-sulfamoylbenzenesulfinate
SMILESNS(=O)(=O)c1cccc(S(=O)[O-])c1
InChIInChI=1S/C6H7NO4S2/c7-13(10,11)6-3-1-2-5(4-6)12(8)9/h1-4H,(H,8,9)(H2,7,10,11)/p-1
InChIKeyYPNGEXJDUQJHKF-UHFFFAOYSA-M
MW220.25 g/mol
LogP-0.43
Rot. Bonds2

About 3-sulfamoylbenzenesulfinate

3-sulfamoylbenzenesulfinate (PubChem CID 19860050) has the molecular formula C6H6NO4S2- and a molecular weight of 220.25 g/mol. Its IUPAC name is 3-sulfamoylbenzenesulfinate.

Molecular Properties

Compound Name3-sulfamoylbenzenesulfinate
PubChem CID19860050
Molecular FormulaC6H6NO4S2-
Molecular Weight220.25 g/mol
Exact Mass219.97
IUPAC Name3-sulfamoylbenzenesulfinate
SMILESNS(=O)(=O)c1cccc(S(=O)[O-])c1
InChIInChI=1S/C6H7NO4S2/c7-13(10,11)6-3-1-2-5(4-6)12(8)9/h1-4H,(H,8,9)(H2,7,10,11)/p-1
InChIKeyYPNGEXJDUQJHKF-UHFFFAOYSA-M
XLogP-0.43
TPSA100.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

benzene-1,3-disulfonamide
CID 3090044
3-iodobenzenesulfonamide
CID 11219806
3-methylbenzenesulfonamide
CID 69347063
potassium 3-chlorobenzenesulfonamide
CID 19353487
3-methylsulfonylbenzenesulfonamide;hydrochloride
CID 172691071
3-carbamoylbenzenesulfinate
CID 90016444
3-(hydroxymethyl)benzenesulfonamide
CID 23133799
3-methoxybenzenesulfonamide
CID 14763060
3-(4-pyrrolidin-1-ylphenyl)sulfonylbenzenesulfonamide
CID 91221718
CID 70262336
CID 70262336
CID 68601834
CID 68601834
3-methoxybenzenesulfonamide;hydrochloride
CID 141115301

Frequently Asked Questions

What is the IUPAC name of 3-sulfamoylbenzenesulfinate?
The IUPAC name of 3-sulfamoylbenzenesulfinate (CID 19860050) is 3-sulfamoylbenzenesulfinate.
What is the SMILES notation for 3-sulfamoylbenzenesulfinate?
The canonical SMILES for 3-sulfamoylbenzenesulfinate is NS(=O)(=O)c1cccc(S(=O)[O-])c1.
What is the InChIKey of 3-sulfamoylbenzenesulfinate?
The InChIKey is YPNGEXJDUQJHKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO4S2/c7-13(10,11)6-3-1-2-5(4-6)12(8)9/h1-4H,(H,8,9)(H2,7,10,11)/p-1.
What are the key properties of 3-sulfamoylbenzenesulfinate?
3-sulfamoylbenzenesulfinate has a molecular weight of 220.25 g/mol, XLogP of -0.43, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfamoylbenzenesulfinate is sourced from PubChem (CID 19860050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).