3-carbamoylbenzenesulfinate

C7H6NO3S- — CID 90016444

IUPAC3-carbamoylbenzenesulfinate
SMILESNC(=O)c1cccc(S(=O)[O-])c1
InChIInChI=1S/C7H7NO3S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H2,8,9)(H,10,11)/p-1
InChIKeyNFRMRMDJHZDKSA-UHFFFAOYSA-M
MW184.20 g/mol
LogP0.02
Rot. Bonds2

About 3-carbamoylbenzenesulfinate

3-carbamoylbenzenesulfinate (PubChem CID 90016444) has the molecular formula C7H6NO3S- and a molecular weight of 184.20 g/mol. Its IUPAC name is 3-carbamoylbenzenesulfinate.

Molecular Properties

Compound Name3-carbamoylbenzenesulfinate
PubChem CID90016444
Molecular FormulaC7H6NO3S-
Molecular Weight184.20 g/mol
Exact Mass184.01
IUPAC Name3-carbamoylbenzenesulfinate
SMILESNC(=O)c1cccc(S(=O)[O-])c1
InChIInChI=1S/C7H7NO3S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H2,8,9)(H,10,11)/p-1
InChIKeyNFRMRMDJHZDKSA-UHFFFAOYSA-M
XLogP0.02
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-carboxybenzenesulfinate;tungsten
CID 58105249
3-(4-hydroxybenzoyl)benzenesulfinate
CID 174290767
sodium 3-carbamoyl-5-chlorobenzenesulfinate
CID 165453669
3-(benzenesulfinyl)benzamide;pyrrolidine
CID 143667202
3-[(3,4,5-trifluorophenyl)carbamoyl]benzenesulfinate
CID 123569358
3-carbamoylbenzoic acid
CID 3014284
CID 153486649
CID 153486649
3-(carbamoylsulfinylamino)benzamide
CID 141122058
3-(methanesulfinamido)benzamide
CID 169217991
3-(3-sulfinobenzoyl)benzenesulfinic acid
CID 57198965
3-sulfamoylbenzenesulfinate
CID 19860050
3-[1-(3-methylphenyl)sulfinylethenylsulfonyl]benzamide
CID 174308900

Frequently Asked Questions

What is the IUPAC name of 3-carbamoylbenzenesulfinate?
The IUPAC name of 3-carbamoylbenzenesulfinate (CID 90016444) is 3-carbamoylbenzenesulfinate.
What is the SMILES notation for 3-carbamoylbenzenesulfinate?
The canonical SMILES for 3-carbamoylbenzenesulfinate is NC(=O)c1cccc(S(=O)[O-])c1.
What is the InChIKey of 3-carbamoylbenzenesulfinate?
The InChIKey is NFRMRMDJHZDKSA-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H7NO3S/c8-7(9)5-2-1-3-6(4-5)12(10)11/h1-4H,(H2,8,9)(H,10,11)/p-1.
What are the key properties of 3-carbamoylbenzenesulfinate?
3-carbamoylbenzenesulfinate has a molecular weight of 184.20 g/mol, XLogP of 0.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoylbenzenesulfinate is sourced from PubChem (CID 90016444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).