2-acetamidobenzenesulfinate

C8H8NO3S- — CID 57024308

IUPAC2-acetamidobenzenesulfinate
SMILESCC(=O)Nc1ccccc1S(=O)[O-]
InChIInChI=1S/C8H9NO3S/c1-6(10)9-7-4-2-3-5-8(7)13(11)12/h2-5H,1H3,(H,9,10)(H,11,12)/p-1
InChIKeyVZJHMDGVHYNWPU-UHFFFAOYSA-M
MW198.22 g/mol
LogP0.88
Rot. Bonds2

About 2-acetamidobenzenesulfinate

2-acetamidobenzenesulfinate (PubChem CID 57024308) has the molecular formula C8H8NO3S- and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-acetamidobenzenesulfinate.

Molecular Properties

Compound Name2-acetamidobenzenesulfinate
PubChem CID57024308
Molecular FormulaC8H8NO3S-
Molecular Weight198.22 g/mol
Exact Mass198.02
IUPAC Name2-acetamidobenzenesulfinate
SMILESCC(=O)Nc1ccccc1S(=O)[O-]
InChIInChI=1S/C8H9NO3S/c1-6(10)9-7-4-2-3-5-8(7)13(11)12/h2-5H,1H3,(H,9,10)(H,11,12)/p-1
InChIKeyVZJHMDGVHYNWPU-UHFFFAOYSA-M
XLogP0.88
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.88
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

2-benzamidobenzenesulfinate
CID 174329903
N-[2-(methylamino)phenyl]acetamide
CID 22950987
2-(2-methylprop-2-enoylamino)benzenesulfinic acid
CID 57149174
(2-acetamidophenyl)methanesulfinic acid
CID 135349764
sodium 2-acetamidobenzoate
CID 23702638
2-propanoylbenzenesulfinate
CID 138671512
N-[2-[(E)-3-oxobut-1-enyl]phenyl]acetamide
CID 10878239
2-acetamidobenzoyl chloride
CID 12520814
(2-acetamidophenyl) hypochlorite
CID 150463309
N-(2-acetamidophenyl)propanamide
CID 885895
CID 170843062
CID 170843062
N-[2-(thiophene-2-carbonyl)phenyl]acetamide
CID 18987253

Frequently Asked Questions

What is the IUPAC name of 2-acetamidobenzenesulfinate?
The IUPAC name of 2-acetamidobenzenesulfinate (CID 57024308) is 2-acetamidobenzenesulfinate.
What is the SMILES notation for 2-acetamidobenzenesulfinate?
The canonical SMILES for 2-acetamidobenzenesulfinate is CC(=O)Nc1ccccc1S(=O)[O-].
What is the InChIKey of 2-acetamidobenzenesulfinate?
The InChIKey is VZJHMDGVHYNWPU-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H9NO3S/c1-6(10)9-7-4-2-3-5-8(7)13(11)12/h2-5H,1H3,(H,9,10)(H,11,12)/p-1.
What are the key properties of 2-acetamidobenzenesulfinate?
2-acetamidobenzenesulfinate has a molecular weight of 198.22 g/mol, XLogP of 0.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidobenzenesulfinate is sourced from PubChem (CID 57024308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).