[3,5-bis(methylsulfonyl)phenyl]azanium

C8H12NO4S2+ — CID 23549729

IUPAC[3,5-bis(methylsulfonyl)phenyl]azanium
SMILESCS(=O)(=O)c1cc([NH3+])cc(S(C)(=O)=O)c1
InChIInChI=1S/C8H11NO4S2/c1-14(10,11)7-3-6(9)4-8(5-7)15(2,12)13/h3-5H,9H2,1-2H3/p+1
InChIKeyDLJOVNXLPVHDMZ-UHFFFAOYSA-O
MW250.32 g/mol
LogP-0.63
Rot. Bonds2

About [3,5-bis(methylsulfonyl)phenyl]azanium

[3,5-bis(methylsulfonyl)phenyl]azanium (PubChem CID 23549729) has the molecular formula C8H12NO4S2+ and a molecular weight of 250.32 g/mol. Its IUPAC name is [3,5-bis(methylsulfonyl)phenyl]azanium.

Molecular Properties

Compound Name[3,5-bis(methylsulfonyl)phenyl]azanium
PubChem CID23549729
Molecular FormulaC8H12NO4S2+
Molecular Weight250.32 g/mol
Exact Mass250.02
IUPAC Name[3,5-bis(methylsulfonyl)phenyl]azanium
SMILESCS(=O)(=O)c1cc([NH3+])cc(S(C)(=O)=O)c1
InChIInChI=1S/C8H11NO4S2/c1-14(10,11)7-3-6(9)4-8(5-7)15(2,12)13/h3-5H,9H2,1-2H3/p+1
InChIKeyDLJOVNXLPVHDMZ-UHFFFAOYSA-O
XLogP-0.63
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(methylsulfonyl)phenyl]azanium?
The IUPAC name of [3,5-bis(methylsulfonyl)phenyl]azanium (CID 23549729) is [3,5-bis(methylsulfonyl)phenyl]azanium.
What is the SMILES notation for [3,5-bis(methylsulfonyl)phenyl]azanium?
The canonical SMILES for [3,5-bis(methylsulfonyl)phenyl]azanium is CS(=O)(=O)c1cc([NH3+])cc(S(C)(=O)=O)c1.
What is the InChIKey of [3,5-bis(methylsulfonyl)phenyl]azanium?
The InChIKey is DLJOVNXLPVHDMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H11NO4S2/c1-14(10,11)7-3-6(9)4-8(5-7)15(2,12)13/h3-5H,9H2,1-2H3/p+1.
What are the key properties of [3,5-bis(methylsulfonyl)phenyl]azanium?
[3,5-bis(methylsulfonyl)phenyl]azanium has a molecular weight of 250.32 g/mol, XLogP of -0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(methylsulfonyl)phenyl]azanium is sourced from PubChem (CID 23549729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).