[3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate

C10H13F3N2O4S — CID 10495442

IUPAC[3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate
SMILESCS(=O)(=O)Nc1cccc(C[NH3+])c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H12N2O2S.C2HF3O2/c1-13(11,12)10-8-4-2-3-7(5-8)6-9;3-2(4,5)1(6)7/h2-5,10H,6,9H2,1H3;(H,6,7)
InChIKeyYEICMAYTPJYDOS-UHFFFAOYSA-N
MW314.29 g/mol
LogP-0.90
Rot. Bonds3

About [3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate

[3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate (PubChem CID 10495442) has the molecular formula C10H13F3N2O4S and a molecular weight of 314.29 g/mol. Its IUPAC name is [3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate
PubChem CID10495442
Molecular FormulaC10H13F3N2O4S
Molecular Weight314.29 g/mol
Exact Mass314.05
IUPAC Name[3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate
SMILESCS(=O)(=O)Nc1cccc(C[NH3+])c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H12N2O2S.C2HF3O2/c1-13(11,12)10-8-4-2-3-7(5-8)6-9;3-2(4,5)1(6)7/h2-5,10H,6,9H2,1H3;(H,6,7)
InChIKeyYEICMAYTPJYDOS-UHFFFAOYSA-N
XLogP-0.90
TPSA113.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]acetic acid
CID 119350188
2,6-difluoro-N-[[3-(methanesulfonamido)phenyl]methyl]benzamide
CID 32535953
N-[3-(3-oxopropyl)phenyl]methanesulfonamide
CID 57444373
1-[[3-(methanesulfonamido)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 16608876
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid
CID 119348801
(2R)-2-amino-N-[[3-(methanesulfonamido)phenyl]methyl]propanamide
CID 119277174
N-[3-[3-(methanesulfonamido)benzoyl]phenyl]methanesulfonamide
CID 127038503
[3-(methanesulfonamido)phenyl] propanoate
CID 154228160
lithium 3-(methanesulfonamido)benzenesulfonate
CID 58858821
benzyl 2-[[3-(methanesulfonamido)benzoyl]amino]acetate
CID 30581707
(2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119361436

Frequently Asked Questions

What is the IUPAC name of [3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate (CID 10495442) is [3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate is CS(=O)(=O)Nc1cccc(C[NH3+])c1.O=C([O-])C(F)(F)F.
What is the InChIKey of [3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate?
The InChIKey is YEICMAYTPJYDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2S.C2HF3O2/c1-13(11,12)10-8-4-2-3-7(5-8)6-9;3-2(4,5)1(6)7/h2-5,10H,6,9H2,1H3;(H,6,7).
What are the key properties of [3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate?
[3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate has a molecular weight of 314.29 g/mol, XLogP of -0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methanesulfonamido)phenyl]methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10495442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).