2-(cyclohexanecarbonyloxy)ethanesulfonic acid

C9H16O5S — CID 59360397

IUPAC2-(cyclohexanecarbonyloxy)ethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C9H16O5S/c10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13/h8H,1-7H2,(H,11,12,13)
InChIKeyKAFJKLTWVWTXNN-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.00
Rot. Bonds4

About 2-(cyclohexanecarbonyloxy)ethanesulfonic acid

2-(cyclohexanecarbonyloxy)ethanesulfonic acid (PubChem CID 59360397) has the molecular formula C9H16O5S and a molecular weight of 236.29 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyloxy)ethanesulfonic acid.

Molecular Properties

Compound Name2-(cyclohexanecarbonyloxy)ethanesulfonic acid
PubChem CID59360397
Molecular FormulaC9H16O5S
Molecular Weight236.29 g/mol
Exact Mass236.07
IUPAC Name2-(cyclohexanecarbonyloxy)ethanesulfonic acid
SMILESO=C(OCCS(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C9H16O5S/c10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13/h8H,1-7H2,(H,11,12,13)
InChIKeyKAFJKLTWVWTXNN-UHFFFAOYSA-N
XLogP1.00
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.00
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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Related Compounds

2-(2-cyclohexylprop-2-enoyloxy)ethanesulfonic acid
CID 23028064
2-aminoethyl cyclohexanecarboxylate;hydrochloride
CID 67519694
2-[2-(methoxymethoxycarbonyl)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 129061911
2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate
CID 59203981
2-[3-(oxiran-2-ylmethoxy)cyclohexanecarbonyl]oxyethanesulfonic acid
CID 165071761
lithium;hydride;pentyl cyclohexanecarboxylate
CID 173095553
2-(cyclononanecarbonyloxy)-1,1-difluoroethanesulfonic acid
CID 129070762
3-bromopropyl cyclopentanecarboxylate
CID 10776091
2-(cyclopent-2-ene-1-carbonyloxy)ethanesulfonic acid
CID 121308555
2-propoxyethyl cyclohexanecarboxylate
CID 66700127
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
2-fluoroethyl cyclobutanecarboxylate
CID 45090053

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonyloxy)ethanesulfonic acid?
The IUPAC name of 2-(cyclohexanecarbonyloxy)ethanesulfonic acid (CID 59360397) is 2-(cyclohexanecarbonyloxy)ethanesulfonic acid.
What is the SMILES notation for 2-(cyclohexanecarbonyloxy)ethanesulfonic acid?
The canonical SMILES for 2-(cyclohexanecarbonyloxy)ethanesulfonic acid is O=C(OCCS(=O)(=O)O)C1CCCCC1.
What is the InChIKey of 2-(cyclohexanecarbonyloxy)ethanesulfonic acid?
The InChIKey is KAFJKLTWVWTXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5S/c10-9(8-4-2-1-3-5-8)14-6-7-15(11,12)13/h8H,1-7H2,(H,11,12,13).
What are the key properties of 2-(cyclohexanecarbonyloxy)ethanesulfonic acid?
2-(cyclohexanecarbonyloxy)ethanesulfonic acid has a molecular weight of 236.29 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyloxy)ethanesulfonic acid is sourced from PubChem (CID 59360397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).