(1S)-1-benzamido-2,2,2-trichloroethanesulfonate

C9H7Cl3NO4S- — CID 2252685

IUPAC(1S)-1-benzamido-2,2,2-trichloroethanesulfonate
SMILESO=C(N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C9H8Cl3NO4S/c10-9(11,12)8(18(15,16)17)13-7(14)6-4-2-1-3-5-6/h1-5,8H,(H,13,14)(H,15,16,17)/p-1/t8-/m0/s1
InChIKeyZJUHEQWJJRGZFD-QMMMGPOBSA-M
MW331.58 g/mol
LogP1.66
Rot. Bonds3

About (1S)-1-benzamido-2,2,2-trichloroethanesulfonate

(1S)-1-benzamido-2,2,2-trichloroethanesulfonate (PubChem CID 2252685) has the molecular formula C9H7Cl3NO4S- and a molecular weight of 331.58 g/mol. Its IUPAC name is (1S)-1-benzamido-2,2,2-trichloroethanesulfonate.

Molecular Properties

Compound Name(1S)-1-benzamido-2,2,2-trichloroethanesulfonate
PubChem CID2252685
Molecular FormulaC9H7Cl3NO4S-
Molecular Weight331.58 g/mol
Exact Mass329.92
IUPAC Name(1S)-1-benzamido-2,2,2-trichloroethanesulfonate
SMILESO=C(N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)[O-])c1ccccc1
InChIInChI=1S/C9H8Cl3NO4S/c10-9(11,12)8(18(15,16)17)13-7(14)6-4-2-1-3-5-6/h1-5,8H,(H,13,14)(H,15,16,17)/p-1/t8-/m0/s1
InChIKeyZJUHEQWJJRGZFD-QMMMGPOBSA-M
XLogP1.66
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.58
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,2-dibenzamidoacetic acid
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CID 2315863
N-(1-benzamido-2-oxo-2-phenylethyl)benzamide
CID 1101094
N-[(1R)-2,2,2-trichloro-1-(4-methylphenyl)ethyl]benzamide
CID 2305846
N-[1-(1-aminoethylideneamino)-2,2,2-trichloroethyl]benzamide
CID 171150945
4-methoxy-N-[2,2,2-trichloro-1-(4-methylphenyl)sulfonylethyl]benzamide
CID 18560772
(2R)-2-amino-2-benzamidoacetic acid
CID 86334519
N-methylbenzamide;sulfuryl dichloride
CID 158851255
N-[(1R)-2,2-dimethyl-1-phenylpropyl]benzamide
CID 51940794
N-[2,2-dichloro-1-(methylamino)ethyl]benzamide
CID 10868605
N-(2-hydroxy-1-phenylethyl)benzamide
CID 14150746

Frequently Asked Questions

What is the IUPAC name of (1S)-1-benzamido-2,2,2-trichloroethanesulfonate?
The IUPAC name of (1S)-1-benzamido-2,2,2-trichloroethanesulfonate (CID 2252685) is (1S)-1-benzamido-2,2,2-trichloroethanesulfonate.
What is the SMILES notation for (1S)-1-benzamido-2,2,2-trichloroethanesulfonate?
The canonical SMILES for (1S)-1-benzamido-2,2,2-trichloroethanesulfonate is O=C(N[C@H](C(Cl)(Cl)Cl)S(=O)(=O)[O-])c1ccccc1.
What is the InChIKey of (1S)-1-benzamido-2,2,2-trichloroethanesulfonate?
The InChIKey is ZJUHEQWJJRGZFD-QMMMGPOBSA-M. The full InChI is InChI=1S/C9H8Cl3NO4S/c10-9(11,12)8(18(15,16)17)13-7(14)6-4-2-1-3-5-6/h1-5,8H,(H,13,14)(H,15,16,17)/p-1/t8-/m0/s1.
What are the key properties of (1S)-1-benzamido-2,2,2-trichloroethanesulfonate?
(1S)-1-benzamido-2,2,2-trichloroethanesulfonate has a molecular weight of 331.58 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-benzamido-2,2,2-trichloroethanesulfonate is sourced from PubChem (CID 2252685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).