3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid

C10H19NO5S — CID 118371123

IUPAC3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid
SMILESO=C(NC1CCCCC1)OCCCS(=O)(=O)O
InChIInChI=1S/C10H19NO5S/c12-10(11-9-5-2-1-3-6-9)16-7-4-8-17(13,14)15/h9H,1-8H2,(H,11,12)(H,13,14,15)
InChIKeyMLRQMBHUTUOTMN-UHFFFAOYSA-N
MW265.33 g/mol
LogP1.32
Rot. Bonds5

About 3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid

3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid (PubChem CID 118371123) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid
PubChem CID118371123
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid
SMILESO=C(NC1CCCCC1)OCCCS(=O)(=O)O
InChIInChI=1S/C10H19NO5S/c12-10(11-9-5-2-1-3-6-9)16-7-4-8-17(13,14)15/h9H,1-8H2,(H,11,12)(H,13,14,15)
InChIKeyMLRQMBHUTUOTMN-UHFFFAOYSA-N
XLogP1.32
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octadecyl N-cyclohexylcarbamate
CID 70449091
octyl N-cyclohexylcarbamate
CID 141434119
2-bromoethyl N-cyclohexylcarbamate
CID 112683003
2-aminoethyl N-cyclohexylcarbamate;molecular hydrogen
CID 159671742
3-methylbutyl N-cyclohexylcarbamate
CID 86243713
2-buta-1,3-dien-2-yloxyethyl N-cyclohexylcarbamate
CID 89330994
prop-2-enyl N-cyclohexylcarbamate
CID 11126927
4-(4-methylphenyl)butyl N-cyclohexylcarbamate
CID 90359705
N-cyclohexylcyclohexanamine;ethane-1,2-disulfonic acid
CID 175379057
methyl N-cyclohexadecylcarbamate
CID 131977131
2,2,2-trifluoroethyl N-cyclobutylcarbamate
CID 63716209
2-(cyclohexanecarbonyloxy)ethanesulfonic acid
CID 59360397

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid?
The IUPAC name of 3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid (CID 118371123) is 3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid.
What is the SMILES notation for 3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid?
The canonical SMILES for 3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid is O=C(NC1CCCCC1)OCCCS(=O)(=O)O.
What is the InChIKey of 3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid?
The InChIKey is MLRQMBHUTUOTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c12-10(11-9-5-2-1-3-6-9)16-7-4-8-17(13,14)15/h9H,1-8H2,(H,11,12)(H,13,14,15).
What are the key properties of 3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid?
3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid has a molecular weight of 265.33 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylcarbamoyloxy)propane-1-sulfonic acid is sourced from PubChem (CID 118371123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).