[(1S)-1-cyclohexylethyl] hydrogen sulfate

C8H16O4S — CID 101191225

IUPAC[(1S)-1-cyclohexylethyl] hydrogen sulfate
SMILESC[C@H](OS(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C8H16O4S/c1-7(12-13(9,10)11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,9,10,11)/t7-/m0/s1
InChIKeyYDBCNUITHOBRAL-ZETCQYMHSA-N
MW208.28 g/mol
LogP1.77
Rot. Bonds3

About [(1S)-1-cyclohexylethyl] hydrogen sulfate

[(1S)-1-cyclohexylethyl] hydrogen sulfate (PubChem CID 101191225) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is [(1S)-1-cyclohexylethyl] hydrogen sulfate.

Molecular Properties

Compound Name[(1S)-1-cyclohexylethyl] hydrogen sulfate
PubChem CID101191225
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name[(1S)-1-cyclohexylethyl] hydrogen sulfate
SMILESC[C@H](OS(=O)(=O)O)C1CCCCC1
InChIInChI=1S/C8H16O4S/c1-7(12-13(9,10)11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,9,10,11)/t7-/m0/s1
InChIKeyYDBCNUITHOBRAL-ZETCQYMHSA-N
XLogP1.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl N-cyclohexylsulfamate
CID 56638183
cyclohexylmethanedisulfonic acid
CID 151464619
1-methoxyethylcyclooctane
CID 58445596
cyclohexyl(hydroxy)methanesulfonic acid
CID 24965327
1-cyclohexylethyl 2-amino-2-methylpropanoate
CID 175898989
1-cyclohexylethyl (2S)-2-aminopropanoate
CID 165176376
1-(cycloheptylamino)ethanesulfonic acid
CID 147502327
[(1R,3R)-1,3-dicyclohexyl-3-methylsulfonyloxypropyl] methanesulfonate
CID 10786947
propan-2-yl cyclopentanesulfonate
CID 22436828
alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt
CID 71748844
1-cyclopentylethyl acetate
CID 12705472
2-cyclohexylpropanoyl 2-cyclohexylpropanoate
CID 88630041

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-cyclohexylethyl] hydrogen sulfate?
The IUPAC name of [(1S)-1-cyclohexylethyl] hydrogen sulfate (CID 101191225) is [(1S)-1-cyclohexylethyl] hydrogen sulfate.
What is the SMILES notation for [(1S)-1-cyclohexylethyl] hydrogen sulfate?
The canonical SMILES for [(1S)-1-cyclohexylethyl] hydrogen sulfate is C[C@H](OS(=O)(=O)O)C1CCCCC1.
What is the InChIKey of [(1S)-1-cyclohexylethyl] hydrogen sulfate?
The InChIKey is YDBCNUITHOBRAL-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16O4S/c1-7(12-13(9,10)11)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,9,10,11)/t7-/m0/s1.
What are the key properties of [(1S)-1-cyclohexylethyl] hydrogen sulfate?
[(1S)-1-cyclohexylethyl] hydrogen sulfate has a molecular weight of 208.28 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-cyclohexylethyl] hydrogen sulfate is sourced from PubChem (CID 101191225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).