1-cyano-2-cyclohexylethanesulfonic acid

C9H15NO3S — CID 139523517

IUPAC1-cyano-2-cyclohexylethanesulfonic acid
SMILESN#CC(CC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C9H15NO3S/c10-7-9(14(11,12)13)6-8-4-2-1-3-5-8/h8-9H,1-6H2,(H,11,12,13)
InChIKeyKOTCOOUNFSVQMK-UHFFFAOYSA-N
MW217.29 g/mol
LogP1.74
Rot. Bonds3

About 1-cyano-2-cyclohexylethanesulfonic acid

1-cyano-2-cyclohexylethanesulfonic acid (PubChem CID 139523517) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 1-cyano-2-cyclohexylethanesulfonic acid.

Molecular Properties

Compound Name1-cyano-2-cyclohexylethanesulfonic acid
PubChem CID139523517
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name1-cyano-2-cyclohexylethanesulfonic acid
SMILESN#CC(CC1CCCCC1)S(=O)(=O)O
InChIInChI=1S/C9H15NO3S/c10-7-9(14(11,12)13)6-8-4-2-1-3-5-8/h8-9H,1-6H2,(H,11,12,13)
InChIKeyKOTCOOUNFSVQMK-UHFFFAOYSA-N
XLogP1.74
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 51.74
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

cyclohexyl(hydroxy)methanesulfonic acid
CID 24965327
alpha-Hydroxy-cyclohexanemethanesulfonic acid sodium salt
CID 71748844
(2R,3S)-2,3-diamino-4-cyclohexylbutane-1-sulfonic acid
CID 154318738
cyclohexylmethanedisulfonic acid
CID 151464619
cyclohexylmethanol;sulfuric acid
CID 71362926
2,2-bis(trifluoromethylsulfonyl)ethylcyclohexane
CID 87174631
(3-cyclohexyl-2-methylsulfonylpropyl)cyclohexane
CID 158866728
3-cyano-4-cyclohexylbutanehydrazide
CID 142496644
4-cyclohexylbutane-2-sulfonic acid
CID 88555201
3-cyclohexyl-2-iodopropanoic acid
CID 150221699
3-cyclohexyl-2-propan-2-yloxypropane-1-sulfonic acid
CID 156663594
1,3-bis(cyclohexylmethoxy)-1,3-dioxopropane-2-sulfonic acid
CID 139504178

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-cyclohexylethanesulfonic acid?
The IUPAC name of 1-cyano-2-cyclohexylethanesulfonic acid (CID 139523517) is 1-cyano-2-cyclohexylethanesulfonic acid.
What is the SMILES notation for 1-cyano-2-cyclohexylethanesulfonic acid?
The canonical SMILES for 1-cyano-2-cyclohexylethanesulfonic acid is N#CC(CC1CCCCC1)S(=O)(=O)O.
What is the InChIKey of 1-cyano-2-cyclohexylethanesulfonic acid?
The InChIKey is KOTCOOUNFSVQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c10-7-9(14(11,12)13)6-8-4-2-1-3-5-8/h8-9H,1-6H2,(H,11,12,13).
What are the key properties of 1-cyano-2-cyclohexylethanesulfonic acid?
1-cyano-2-cyclohexylethanesulfonic acid has a molecular weight of 217.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-cyclohexylethanesulfonic acid is sourced from PubChem (CID 139523517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).