3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium

C15H22ClNO6S — CID 139041628

IUPAC3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium
SMILESClCCC[NH+]1CCCCC1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C8H16ClN.C7H6O6S/c9-5-4-8-10-6-2-1-3-7-10;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-8H2;1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyXADQNTDAUYJYST-UHFFFAOYSA-N
MW379.86 g/mol
LogP0.68
Rot. Bonds5

About 3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium

3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium (PubChem CID 139041628) has the molecular formula C15H22ClNO6S and a molecular weight of 379.86 g/mol. Its IUPAC name is 3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium.

Molecular Properties

Compound Name3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium
PubChem CID139041628
Molecular FormulaC15H22ClNO6S
Molecular Weight379.86 g/mol
Exact Mass379.09
IUPAC Name3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium
SMILESClCCC[NH+]1CCCCC1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O
InChIInChI=1S/C8H16ClN.C7H6O6S/c9-5-4-8-10-6-2-1-3-7-10;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-8H2;1-3,8H,(H,9,10)(H,11,12,13)
InChIKeyXADQNTDAUYJYST-UHFFFAOYSA-N
XLogP0.68
TPSA119.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-carboxy-4-hydroxybenzenesulfonate;carboxymethylazanium
CID 139086437
aminocarbamothioylazanium;3-carboxy-4-hydroxybenzenesulfonate
CID 139071691
5-[[(3-carboxy-4-hydroxyphenyl)sulfonylamino]sulfamoyl]-2-hydroxybenzoic acid
CID 170854611
3-carboxy-4-hydroxybenzenesulfonate;dimethyl(phenyl)azanium
CID 171378099
5-[[4-[(3-carboxy-4-hydroxyphenyl)sulfonylamino]phenyl]sulfamoyl]-2-hydroxybenzoic acid
CID 25046771
5-(cyclohexylmethylsulfamoyl)-2-hydroxybenzoic acid
CID 43091618
disodium;hydride;2-hydroxy-5-sulfobenzoic acid
CID 173215805
ethane;2-hydroxy-5-sulfobenzoic acid
CID 143907682
ethane-1,2-diol;2-hydroxy-5-sulfobenzoic acid;dihydrate
CID 175240045
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
acetic acid;2-hydroxy-5-sulfobenzoic acid;propanoic acid
CID 161008670
3-carboxy-4-hydroxybenzenesulfonate;(4-nitrophenyl)azanium;hydrate
CID 139086133

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium?
The IUPAC name of 3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium (CID 139041628) is 3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium.
What is the SMILES notation for 3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium?
The canonical SMILES for 3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium is ClCCC[NH+]1CCCCC1.O=C(O)c1cc(S(=O)(=O)[O-])ccc1O.
What is the InChIKey of 3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium?
The InChIKey is XADQNTDAUYJYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClN.C7H6O6S/c9-5-4-8-10-6-2-1-3-7-10;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-8H2;1-3,8H,(H,9,10)(H,11,12,13).
What are the key properties of 3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium?
3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium has a molecular weight of 379.86 g/mol, XLogP of 0.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-4-hydroxybenzenesulfonate;1-(3-chloropropyl)piperidin-1-ium is sourced from PubChem (CID 139041628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).