2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid

C10H11NO4S — CID 175698504

IUPAC2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid
SMILESC=CC(=O)c1cccc(S(=O)(=O)O)c1CN
InChIInChI=1S/C10H11NO4S/c1-2-9(12)7-4-3-5-10(8(7)6-11)16(13,14)15/h2-5H,1,6,11H2,(H,13,14,15)
InChIKeyQCCRJNUIFHYFCW-UHFFFAOYSA-N
MW241.27 g/mol
LogP0.76
Rot. Bonds4

About 2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid

2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid (PubChem CID 175698504) has the molecular formula C10H11NO4S and a molecular weight of 241.27 g/mol. Its IUPAC name is 2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid.

Molecular Properties

Compound Name2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid
PubChem CID175698504
Molecular FormulaC10H11NO4S
Molecular Weight241.27 g/mol
Exact Mass241.04
IUPAC Name2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid
SMILESC=CC(=O)c1cccc(S(=O)(=O)O)c1CN
InChIInChI=1S/C10H11NO4S/c1-2-9(12)7-4-3-5-10(8(7)6-11)16(13,14)15/h2-5H,1,6,11H2,(H,13,14,15)
InChIKeyQCCRJNUIFHYFCW-UHFFFAOYSA-N
XLogP0.76
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-ethenyl-2-[(2-ethenyl-6-sulfophenyl)methyl]benzenesulfonic acid
CID 87493292
3-(aminomethyl)benzene-1,2-disulfonic acid
CID 19016710
lithium;2-sulfobenzoic acid;chloride
CID 87872456
prop-2-enamide;2-prop-2-enylbenzenesulfonic acid
CID 175173653
phenylmethanamine;prop-2-enoic acid;hydrochloride
CID 174938765
calcium;hydride;2-hydroxy-3-sulfobenzoic acid
CID 173091551
3-amino-2-[(2-ethenylphenyl)methyl]benzenesulfonic acid
CID 88750315
2-(2-formyloxyethoxycarbonyl)benzenesulfonic acid
CID 87430365
2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]benzenesulfonic acid
CID 140519484
acetic acid;ethane-1,2-diamine;naphthalene-1-sulfonic acid
CID 174507943
methanamine;1-phenylprop-2-en-1-one
CID 91395058
2-ethenylsulfonyloxybenzoic acid
CID 90205575

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid?
The IUPAC name of 2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid (CID 175698504) is 2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid.
What is the SMILES notation for 2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid?
The canonical SMILES for 2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid is C=CC(=O)c1cccc(S(=O)(=O)O)c1CN.
What is the InChIKey of 2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid?
The InChIKey is QCCRJNUIFHYFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO4S/c1-2-9(12)7-4-3-5-10(8(7)6-11)16(13,14)15/h2-5H,1,6,11H2,(H,13,14,15).
What are the key properties of 2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid?
2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid has a molecular weight of 241.27 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-prop-2-enoylbenzenesulfonic acid is sourced from PubChem (CID 175698504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).