5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid

C14H15NO9S3 — CID 118330482

IUPAC5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid
SMILESCS(=O)(=O)c1cccc(C(ON)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C14H15NO9S3/c1-25(16,17)11-4-2-3-9(5-11)14(24-15)10-6-12(26(18,19)20)8-13(7-10)27(21,22)23/h2-8,14H,15H2,1H3,(H,18,19,20)(H,21,22,23)
InChIKeyVZJZMOXULSFZCQ-UHFFFAOYSA-N
MW437.47 g/mol
LogP0.56
Rot. Bonds6

About 5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid

5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid (PubChem CID 118330482) has the molecular formula C14H15NO9S3 and a molecular weight of 437.47 g/mol. Its IUPAC name is 5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid.

Molecular Properties

Compound Name5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid
PubChem CID118330482
Molecular FormulaC14H15NO9S3
Molecular Weight437.47 g/mol
Exact Mass436.99
IUPAC Name5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid
SMILESCS(=O)(=O)c1cccc(C(ON)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)c1
InChIInChI=1S/C14H15NO9S3/c1-25(16,17)11-4-2-3-9(5-11)14(24-15)10-6-12(26(18,19)20)8-13(7-10)27(21,22)23/h2-8,14H,15H2,1H3,(H,18,19,20)(H,21,22,23)
InChIKeyVZJZMOXULSFZCQ-UHFFFAOYSA-N
XLogP0.56
TPSA178.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzene-1,3-dicarboxylic acid
CID 170026179
2-[aminooxy-[3-(tribromomethylsulfonyl)phenyl]methyl]benzenesulfonic acid
CID 164820158
1-(difluoromethyl)-3-methylsulfonylbenzene
CID 154791321
[acetyloxy-(3-methylsulfonylphenyl)methyl] acetate
CID 121008385
(2R)-2-amino-2-(3-methylsulfonylphenyl)ethanol;hydrochloride
CID 127264657
(3-chlorophenyl)-(3-methylsulfonylphenyl)methanamine
CID 115811597
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
(1R)-2-methyl-1-(3-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344134
2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 105017402
2-methoxy-1-(3-methylsulfonylphenyl)ethanol
CID 115819101
2-methoxy-1-(3-methylsulfonylphenyl)ethanamine
CID 112693329
(1R)-1-[3-(3-methylsulfonylphenyl)phenyl]ethanamine
CID 171383542

Frequently Asked Questions

What is the IUPAC name of 5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid?
The IUPAC name of 5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid (CID 118330482) is 5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid.
What is the SMILES notation for 5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid?
The canonical SMILES for 5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid is CS(=O)(=O)c1cccc(C(ON)c2cc(S(=O)(=O)O)cc(S(=O)(=O)O)c2)c1.
What is the InChIKey of 5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid?
The InChIKey is VZJZMOXULSFZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO9S3/c1-25(16,17)11-4-2-3-9(5-11)14(24-15)10-6-12(26(18,19)20)8-13(7-10)27(21,22)23/h2-8,14H,15H2,1H3,(H,18,19,20)(H,21,22,23).
What are the key properties of 5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid?
5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid has a molecular weight of 437.47 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[aminooxy-(3-methylsulfonylphenyl)methyl]benzene-1,3-disulfonic acid is sourced from PubChem (CID 118330482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).