(cyclohexylamino) ethanesulfonate

C8H17NO3S — CID 57013476

IUPAC(cyclohexylamino) ethanesulfonate
SMILESCCS(=O)(=O)ONC1CCCCC1
InChIInChI=1S/C8H17NO3S/c1-2-13(10,11)12-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3
InChIKeyJCRIWMBEIIUEFJ-UHFFFAOYSA-N
MW207.29 g/mol
LogP1.19
Rot. Bonds4

About (cyclohexylamino) ethanesulfonate

(cyclohexylamino) ethanesulfonate (PubChem CID 57013476) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is (cyclohexylamino) ethanesulfonate.

Molecular Properties

Compound Name(cyclohexylamino) ethanesulfonate
PubChem CID57013476
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name(cyclohexylamino) ethanesulfonate
SMILESCCS(=O)(=O)ONC1CCCCC1
InChIInChI=1S/C8H17NO3S/c1-2-13(10,11)12-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3
InChIKeyJCRIWMBEIIUEFJ-UHFFFAOYSA-N
XLogP1.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (cyclohexylamino) ethanesulfonate?
The IUPAC name of (cyclohexylamino) ethanesulfonate (CID 57013476) is (cyclohexylamino) ethanesulfonate.
What is the SMILES notation for (cyclohexylamino) ethanesulfonate?
The canonical SMILES for (cyclohexylamino) ethanesulfonate is CCS(=O)(=O)ONC1CCCCC1.
What is the InChIKey of (cyclohexylamino) ethanesulfonate?
The InChIKey is JCRIWMBEIIUEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-2-13(10,11)12-9-8-6-4-3-5-7-8/h8-9H,2-7H2,1H3.
What are the key properties of (cyclohexylamino) ethanesulfonate?
(cyclohexylamino) ethanesulfonate has a molecular weight of 207.29 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexylamino) ethanesulfonate is sourced from PubChem (CID 57013476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).