(3-methylsulfonylbenzoyl)azanium

C8H10NO3S+ — CID 163693398

IUPAC(3-methylsulfonylbenzoyl)azanium
SMILESCS(=O)(=O)c1cccc(C([NH3+])=O)c1
InChIInChI=1S/C8H9NO3S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)/p+1
InChIKeyJUXCNQXIDVEUAE-UHFFFAOYSA-O
MW200.24 g/mol
LogP-0.53
Rot. Bonds2

About (3-methylsulfonylbenzoyl)azanium

(3-methylsulfonylbenzoyl)azanium (PubChem CID 163693398) has the molecular formula C8H10NO3S+ and a molecular weight of 200.24 g/mol. Its IUPAC name is (3-methylsulfonylbenzoyl)azanium.

Molecular Properties

Compound Name(3-methylsulfonylbenzoyl)azanium
PubChem CID163693398
Molecular FormulaC8H10NO3S+
Molecular Weight200.24 g/mol
Exact Mass200.04
IUPAC Name(3-methylsulfonylbenzoyl)azanium
SMILESCS(=O)(=O)c1cccc(C([NH3+])=O)c1
InChIInChI=1S/C8H9NO3S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)/p+1
InChIKeyJUXCNQXIDVEUAE-UHFFFAOYSA-O
XLogP-0.53
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
methyl 3-methylsulfonylbenzoate
CID 6432252
N-bromo-3-methylsulfonylbenzamide
CID 174925666
1-(3-methylsulfonylphenyl)butan-1-one
CID 83957439
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
(E)-3-(3-methylsulfonylphenyl)but-2-enoic acid
CID 83957430
N'-hydroxy-3-methylsulfonylbenzenecarboximidamide
CID 76685351
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
2-[methyl-(3-methylsulfonylbenzoyl)amino]acetic acid
CID 16777539
(2,5-dichlorophenyl)-(3-methylsulfonylphenyl)methanone
CID 43344607
(2,3-difluorophenyl)-(3-methylsulfonylphenyl)methanone
CID 114973502
2-[1-(3-methylsulfonylphenyl)-1-oxopropan-2-yl]propanedinitrile
CID 11173439

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylbenzoyl)azanium?
The IUPAC name of (3-methylsulfonylbenzoyl)azanium (CID 163693398) is (3-methylsulfonylbenzoyl)azanium.
What is the SMILES notation for (3-methylsulfonylbenzoyl)azanium?
The canonical SMILES for (3-methylsulfonylbenzoyl)azanium is CS(=O)(=O)c1cccc(C([NH3+])=O)c1.
What is the InChIKey of (3-methylsulfonylbenzoyl)azanium?
The InChIKey is JUXCNQXIDVEUAE-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9NO3S/c1-13(11,12)7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H2,9,10)/p+1.
What are the key properties of (3-methylsulfonylbenzoyl)azanium?
(3-methylsulfonylbenzoyl)azanium has a molecular weight of 200.24 g/mol, XLogP of -0.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylbenzoyl)azanium is sourced from PubChem (CID 163693398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).