3-(aminomethyl)benzene-1,2-disulfonic acid

C7H9NO6S2 — CID 19016710

IUPAC3-(aminomethyl)benzene-1,2-disulfonic acid
SMILESNCc1cccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C7H9NO6S2/c8-4-5-2-1-3-6(15(9,10)11)7(5)16(12,13)14/h1-3H,4,8H2,(H,9,10,11)(H,12,13,14)
InChIKeyLLJUNILTYYHRKO-UHFFFAOYSA-N
MW267.28 g/mol
LogP-0.36
Rot. Bonds3

About 3-(aminomethyl)benzene-1,2-disulfonic acid

3-(aminomethyl)benzene-1,2-disulfonic acid (PubChem CID 19016710) has the molecular formula C7H9NO6S2 and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-(aminomethyl)benzene-1,2-disulfonic acid.

Molecular Properties

Compound Name3-(aminomethyl)benzene-1,2-disulfonic acid
PubChem CID19016710
Molecular FormulaC7H9NO6S2
Molecular Weight267.28 g/mol
Exact Mass266.99
IUPAC Name3-(aminomethyl)benzene-1,2-disulfonic acid
SMILESNCc1cccc(S(=O)(=O)O)c1S(=O)(=O)O
InChIInChI=1S/C7H9NO6S2/c8-4-5-2-1-3-6(15(9,10)11)7(5)16(12,13)14/h1-3H,4,8H2,(H,9,10,11)(H,12,13,14)
InChIKeyLLJUNILTYYHRKO-UHFFFAOYSA-N
XLogP-0.36
TPSA134.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,3-bis(methylsulfonyl)phenyl]methanamine
CID 117412708
3-nonylbenzene-1,2-disulfonic acid
CID 18944644
3-octadecylbenzene-1,2-disulfonic acid
CID 18944543
3-octylbenzene-1,2-disulfonic acid
CID 18944592
2-(2-aminoethyl)benzenesulfonic acid;hydrofluoride
CID 174558706
3-ethyl-2-hydroxybenzenesulfonic acid
CID 19033634
2-(2-fluoroethyl)benzenesulfonic acid
CID 87155130
3-ethyl-2-sulfanylbenzenesulfonic acid
CID 87251057
3-(aminodiazenyl)benzene-1,2-disulfonic acid
CID 88516198
calcium;2-but-2-enylbenzenesulfonic acid;hydride
CID 174836322
8-ethylnaphthalene-1-sulfonic acid
CID 101314983
potassium;hydride;naphthalene-1-sulfonic acid
CID 173036389

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)benzene-1,2-disulfonic acid?
The IUPAC name of 3-(aminomethyl)benzene-1,2-disulfonic acid (CID 19016710) is 3-(aminomethyl)benzene-1,2-disulfonic acid.
What is the SMILES notation for 3-(aminomethyl)benzene-1,2-disulfonic acid?
The canonical SMILES for 3-(aminomethyl)benzene-1,2-disulfonic acid is NCc1cccc(S(=O)(=O)O)c1S(=O)(=O)O.
What is the InChIKey of 3-(aminomethyl)benzene-1,2-disulfonic acid?
The InChIKey is LLJUNILTYYHRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO6S2/c8-4-5-2-1-3-6(15(9,10)11)7(5)16(12,13)14/h1-3H,4,8H2,(H,9,10,11)(H,12,13,14).
What are the key properties of 3-(aminomethyl)benzene-1,2-disulfonic acid?
3-(aminomethyl)benzene-1,2-disulfonic acid has a molecular weight of 267.28 g/mol, XLogP of -0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)benzene-1,2-disulfonic acid is sourced from PubChem (CID 19016710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).