acetic acid;(3-methylsulfonylphenyl)methanamine

C10H15NO4S — CID 86081139

IUPACacetic acid;(3-methylsulfonylphenyl)methanamine
SMILESCC(=O)O.CS(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C8H11NO2S.C2H4O2/c1-12(10,11)8-4-2-3-7(5-8)6-9;1-2(3)4/h2-5H,6,9H2,1H3;1H3,(H,3,4)
InChIKeyHYFAFJBSGQQNTQ-UHFFFAOYSA-N
MW245.30 g/mol
LogP0.64
Rot. Bonds2

About acetic acid;(3-methylsulfonylphenyl)methanamine

acetic acid;(3-methylsulfonylphenyl)methanamine (PubChem CID 86081139) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is acetic acid;(3-methylsulfonylphenyl)methanamine.

Molecular Properties

Compound Nameacetic acid;(3-methylsulfonylphenyl)methanamine
PubChem CID86081139
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Nameacetic acid;(3-methylsulfonylphenyl)methanamine
SMILESCC(=O)O.CS(=O)(=O)c1cccc(CN)c1
InChIInChI=1S/C8H11NO2S.C2H4O2/c1-12(10,11)8-4-2-3-7(5-8)6-9;1-2(3)4/h2-5H,6,9H2,1H3;1H3,(H,3,4)
InChIKeyHYFAFJBSGQQNTQ-UHFFFAOYSA-N
XLogP0.64
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(3-methylsulfonylphenoxy)methyl]phenyl]methanamine
CID 43806918
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
2-(3-methylsulfonylphenyl)ethanol
CID 68870168
1-(bromomethyl)-3-methylsulfonylbenzene
CID 22456694
benzyl 3-(3-methylsulfonylphenyl)propanoate
CID 174937202
N'-[(3-methylsulfonylphenyl)methyl]oxamide
CID 168950555
2-methyl-1-(3-methylsulfonylphenyl)propan-2-amine
CID 82618444
[3-(4-methylphenyl)sulfonylphenyl]methanamine
CID 117036589
(3-propylsulfonylphenyl)methanamine
CID 83926717
2-[[3-(aminomethyl)phenyl]sulfonyl-methylamino]acetamide
CID 43374208
3-(aminomethyl)-N-(2-hydroxypropyl)-N-methylbenzenesulfonamide
CID 62333565
N-methyl-1-(3-methylsulfonylphenyl)methanamine
CID 58293040

Frequently Asked Questions

What is the IUPAC name of acetic acid;(3-methylsulfonylphenyl)methanamine?
The IUPAC name of acetic acid;(3-methylsulfonylphenyl)methanamine (CID 86081139) is acetic acid;(3-methylsulfonylphenyl)methanamine.
What is the SMILES notation for acetic acid;(3-methylsulfonylphenyl)methanamine?
The canonical SMILES for acetic acid;(3-methylsulfonylphenyl)methanamine is CC(=O)O.CS(=O)(=O)c1cccc(CN)c1.
What is the InChIKey of acetic acid;(3-methylsulfonylphenyl)methanamine?
The InChIKey is HYFAFJBSGQQNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S.C2H4O2/c1-12(10,11)8-4-2-3-7(5-8)6-9;1-2(3)4/h2-5H,6,9H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;(3-methylsulfonylphenyl)methanamine?
acetic acid;(3-methylsulfonylphenyl)methanamine has a molecular weight of 245.30 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(3-methylsulfonylphenyl)methanamine is sourced from PubChem (CID 86081139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).