benzenesulfonate;morpholin-4-ium

C10H15NO4S — CID 141001169

IUPACbenzenesulfonate;morpholin-4-ium
SMILESC1COCC[NH2+]1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H6O3S.C4H9NO/c7-10(8,9)6-4-2-1-3-5-6;1-3-6-4-2-5-1/h1-5H,(H,7,8,9);5H,1-4H2
InChIKeyVMEDQFDEBTXTJM-UHFFFAOYSA-N
MW245.30 g/mol
LogP-0.83
Rot. Bonds1

About benzenesulfonate;morpholin-4-ium

benzenesulfonate;morpholin-4-ium (PubChem CID 141001169) has the molecular formula C10H15NO4S and a molecular weight of 245.30 g/mol. Its IUPAC name is benzenesulfonate;morpholin-4-ium.

Molecular Properties

Compound Namebenzenesulfonate;morpholin-4-ium
PubChem CID141001169
Molecular FormulaC10H15NO4S
Molecular Weight245.30 g/mol
Exact Mass245.07
IUPAC Namebenzenesulfonate;morpholin-4-ium
SMILESC1COCC[NH2+]1.O=S(=O)([O-])c1ccccc1
InChIInChI=1S/C6H6O3S.C4H9NO/c7-10(8,9)6-4-2-1-3-5-6;1-3-6-4-2-5-1/h1-5H,(H,7,8,9);5H,1-4H2
InChIKeyVMEDQFDEBTXTJM-UHFFFAOYSA-N
XLogP-0.83
TPSA83.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonate;morpholin-4-ium?
The IUPAC name of benzenesulfonate;morpholin-4-ium (CID 141001169) is benzenesulfonate;morpholin-4-ium.
What is the SMILES notation for benzenesulfonate;morpholin-4-ium?
The canonical SMILES for benzenesulfonate;morpholin-4-ium is C1COCC[NH2+]1.O=S(=O)([O-])c1ccccc1.
What is the InChIKey of benzenesulfonate;morpholin-4-ium?
The InChIKey is VMEDQFDEBTXTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3S.C4H9NO/c7-10(8,9)6-4-2-1-3-5-6;1-3-6-4-2-5-1/h1-5H,(H,7,8,9);5H,1-4H2.
What are the key properties of benzenesulfonate;morpholin-4-ium?
benzenesulfonate;morpholin-4-ium has a molecular weight of 245.30 g/mol, XLogP of -0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonate;morpholin-4-ium is sourced from PubChem (CID 141001169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).