3-(cyclohexanecarbonyloxy)propane-1-sulfonate

C10H17O5S- — CID 59360380

IUPAC3-(cyclohexanecarbonyloxy)propane-1-sulfonate
SMILESO=C(OCCCS(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C10H18O5S/c11-10(9-5-2-1-3-6-9)15-7-4-8-16(12,13)14/h9H,1-8H2,(H,12,13,14)/p-1
InChIKeySYORQZSBJRVGHT-UHFFFAOYSA-M
MW249.31 g/mol
LogP1.05
Rot. Bonds5

About 3-(cyclohexanecarbonyloxy)propane-1-sulfonate

3-(cyclohexanecarbonyloxy)propane-1-sulfonate (PubChem CID 59360380) has the molecular formula C10H17O5S- and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(cyclohexanecarbonyloxy)propane-1-sulfonate.

Molecular Properties

Compound Name3-(cyclohexanecarbonyloxy)propane-1-sulfonate
PubChem CID59360380
Molecular FormulaC10H17O5S-
Molecular Weight249.31 g/mol
Exact Mass249.08
IUPAC Name3-(cyclohexanecarbonyloxy)propane-1-sulfonate
SMILESO=C(OCCCS(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C10H18O5S/c11-10(9-5-2-1-3-6-9)15-7-4-8-16(12,13)14/h9H,1-8H2,(H,12,13,14)/p-1
InChIKeySYORQZSBJRVGHT-UHFFFAOYSA-M
XLogP1.05
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Rac-ethyl (1r,4r)-4-((chlorosulfonyl)methyl)-4-fluorocyclohexane-1-carboxylate
CID 119031494
Methyl 4-(chlorosulfonyl)cyclohexane-1-carboxylate
CID 57920565
Methyl (1r,4r)-4-[(chlorosulfonyl)methyl]cyclohexane-1-carboxylate
CID 137393791
Methyl 2-(chlorosulfonyl)cyclohexane-1-carboxylate
CID 75480350
Methyl 1-(chlorosulfonyl)cyclohexanecarboxylate
CID 119028472
Dodecanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, sodium salt (1:1)
CID 23675907
Decanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, sodium salt (1:1)
CID 23675908
Octanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, sodium salt (1:1)
CID 23675909
Hexanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, sodium salt (1:1)
CID 23675910
Tetradecanoic acid, 2-sulfo-, 1-(2-ethylhexyl) ester, ammonium salt (1:1)
CID 44147713
Tetradecanoic acid, 2-sulfo-, 2-ethylhexyl ester, sodium salt (1:1)
CID 44150450
1-(2-Ethylhexoxy)-1-oxododecane-2-sulfonic acid
CID 106882

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexanecarbonyloxy)propane-1-sulfonate?
The IUPAC name of 3-(cyclohexanecarbonyloxy)propane-1-sulfonate (CID 59360380) is 3-(cyclohexanecarbonyloxy)propane-1-sulfonate.
What is the SMILES notation for 3-(cyclohexanecarbonyloxy)propane-1-sulfonate?
The canonical SMILES for 3-(cyclohexanecarbonyloxy)propane-1-sulfonate is O=C(OCCCS(=O)(=O)[O-])C1CCCCC1.
What is the InChIKey of 3-(cyclohexanecarbonyloxy)propane-1-sulfonate?
The InChIKey is SYORQZSBJRVGHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H18O5S/c11-10(9-5-2-1-3-6-9)15-7-4-8-16(12,13)14/h9H,1-8H2,(H,12,13,14)/p-1.
What are the key properties of 3-(cyclohexanecarbonyloxy)propane-1-sulfonate?
3-(cyclohexanecarbonyloxy)propane-1-sulfonate has a molecular weight of 249.31 g/mol, XLogP of 1.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexanecarbonyloxy)propane-1-sulfonate is sourced from PubChem (CID 59360380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).