sodium 2-cyclopentyl-1-hydroxyethanesulfonate

C7H13NaO4S — CID 23685006

IUPACsodium 2-cyclopentyl-1-hydroxyethanesulfonate
SMILESO=S(=O)([O-])C(O)CC1CCCC1.[Na+]
InChIInChI=1S/C7H14O4S.Na/c8-7(12(9,10)11)5-6-3-1-2-4-6;/h6-8H,1-5H2,(H,9,10,11);/q;+1/p-1
InChIKeyVROUKTPNBGNVRO-UHFFFAOYSA-M
MW216.23 g/mol
LogP-2.57
Rot. Bonds3

About sodium 2-cyclopentyl-1-hydroxyethanesulfonate

sodium 2-cyclopentyl-1-hydroxyethanesulfonate (PubChem CID 23685006) has the molecular formula C7H13NaO4S and a molecular weight of 216.23 g/mol. Its IUPAC name is sodium 2-cyclopentyl-1-hydroxyethanesulfonate.

Molecular Properties

Compound Namesodium 2-cyclopentyl-1-hydroxyethanesulfonate
PubChem CID23685006
Molecular FormulaC7H13NaO4S
Molecular Weight216.23 g/mol
Exact Mass216.04
IUPAC Namesodium 2-cyclopentyl-1-hydroxyethanesulfonate
SMILESO=S(=O)([O-])C(O)CC1CCCC1.[Na+]
InChIInChI=1S/C7H14O4S.Na/c8-7(12(9,10)11)5-6-3-1-2-4-6;/h6-8H,1-5H2,(H,9,10,11);/q;+1/p-1
InChIKeyVROUKTPNBGNVRO-UHFFFAOYSA-M
XLogP-2.57
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 5-2.57
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 sodium 2-cyclopentyl-1-hydroxyethanesulfonate?
The IUPAC name of sodium 2-cyclopentyl-1-hydroxyethanesulfonate (CID 23685006) is sodium 2-cyclopentyl-1-hydroxyethanesulfonate.
What is the SMILES notation for sodium 2-cyclopentyl-1-hydroxyethanesulfonate?
The canonical SMILES for sodium 2-cyclopentyl-1-hydroxyethanesulfonate is O=S(=O)([O-])C(O)CC1CCCC1.[Na+].
What is the InChIKey of sodium 2-cyclopentyl-1-hydroxyethanesulfonate?
The InChIKey is VROUKTPNBGNVRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14O4S.Na/c8-7(12(9,10)11)5-6-3-1-2-4-6;/h6-8H,1-5H2,(H,9,10,11);/q;+1/p-1.
What are the key properties of sodium 2-cyclopentyl-1-hydroxyethanesulfonate?
sodium 2-cyclopentyl-1-hydroxyethanesulfonate has a molecular weight of 216.23 g/mol, XLogP of -2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-cyclopentyl-1-hydroxyethanesulfonate is sourced from PubChem (CID 23685006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).