sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate

C10H10NNaO4S — CID 71308323

IUPACsodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate
SMILESO=S(=O)([O-])C(O)Cc1c[nH]c2ccccc12.[Na+]
InChIInChI=1S/C10H11NO4S.Na/c12-10(16(13,14)15)5-7-6-11-9-4-2-1-3-8(7)9;/h1-4,6,10-12H,5H2,(H,13,14,15);/q;+1/p-1
InChIKeyWYKPCRCESPDDQX-UHFFFAOYSA-M
MW263.25 g/mol
LogP-2.42
Rot. Bonds3

About sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate

sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate (PubChem CID 71308323) has the molecular formula C10H10NNaO4S and a molecular weight of 263.25 g/mol. Its IUPAC name is sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate.

Molecular Properties

Compound Namesodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate
PubChem CID71308323
Molecular FormulaC10H10NNaO4S
Molecular Weight263.25 g/mol
Exact Mass263.02
IUPAC Namesodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate
SMILESO=S(=O)([O-])C(O)Cc1c[nH]c2ccccc12.[Na+]
InChIInChI=1S/C10H11NO4S.Na/c12-10(16(13,14)15)5-7-6-11-9-4-2-1-3-8(7)9;/h1-4,6,10-12H,5H2,(H,13,14,15);/q;+1/p-1
InChIKeyWYKPCRCESPDDQX-UHFFFAOYSA-M
XLogP-2.42
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 5-2.42
H-Bond Donors ≤ 52
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 sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate?
The IUPAC name of sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate (CID 71308323) is sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate.
What is the SMILES notation for sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate?
The canonical SMILES for sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate is O=S(=O)([O-])C(O)Cc1c[nH]c2ccccc12.[Na+].
What is the InChIKey of sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate?
The InChIKey is WYKPCRCESPDDQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H11NO4S.Na/c12-10(16(13,14)15)5-7-6-11-9-4-2-1-3-8(7)9;/h1-4,6,10-12H,5H2,(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate?
sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate has a molecular weight of 263.25 g/mol, XLogP of -2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-hydroxy-2-(1H-indol-3-yl)ethanesulfonate is sourced from PubChem (CID 71308323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).