4-(cyclohexanecarbonyloxy)butane-1-sulfonate

C11H19O5S- — CID 59360374

IUPAC4-(cyclohexanecarbonyloxy)butane-1-sulfonate
SMILESO=C(OCCCCS(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C11H20O5S/c12-11(10-6-2-1-3-7-10)16-8-4-5-9-17(13,14)15/h10H,1-9H2,(H,13,14,15)/p-1
InChIKeySJCTWOUIVLYUNG-UHFFFAOYSA-M
MW263.33 g/mol
LogP1.44
Rot. Bonds6

About 4-(cyclohexanecarbonyloxy)butane-1-sulfonate

4-(cyclohexanecarbonyloxy)butane-1-sulfonate (PubChem CID 59360374) has the molecular formula C11H19O5S- and a molecular weight of 263.33 g/mol. Its IUPAC name is 4-(cyclohexanecarbonyloxy)butane-1-sulfonate.

Molecular Properties

Compound Name4-(cyclohexanecarbonyloxy)butane-1-sulfonate
PubChem CID59360374
Molecular FormulaC11H19O5S-
Molecular Weight263.33 g/mol
Exact Mass263.10
IUPAC Name4-(cyclohexanecarbonyloxy)butane-1-sulfonate
SMILESO=C(OCCCCS(=O)(=O)[O-])C1CCCCC1
InChIInChI=1S/C11H20O5S/c12-11(10-6-2-1-3-7-10)16-8-4-5-9-17(13,14)15/h10H,1-9H2,(H,13,14,15)/p-1
InChIKeySJCTWOUIVLYUNG-UHFFFAOYSA-M
XLogP1.44
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.33
LogP ≤ 51.44
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 4-(cyclohexanecarbonyloxy)butane-1-sulfonate?
The IUPAC name of 4-(cyclohexanecarbonyloxy)butane-1-sulfonate (CID 59360374) is 4-(cyclohexanecarbonyloxy)butane-1-sulfonate.
What is the SMILES notation for 4-(cyclohexanecarbonyloxy)butane-1-sulfonate?
The canonical SMILES for 4-(cyclohexanecarbonyloxy)butane-1-sulfonate is O=C(OCCCCS(=O)(=O)[O-])C1CCCCC1.
What is the InChIKey of 4-(cyclohexanecarbonyloxy)butane-1-sulfonate?
The InChIKey is SJCTWOUIVLYUNG-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20O5S/c12-11(10-6-2-1-3-7-10)16-8-4-5-9-17(13,14)15/h10H,1-9H2,(H,13,14,15)/p-1.
What are the key properties of 4-(cyclohexanecarbonyloxy)butane-1-sulfonate?
4-(cyclohexanecarbonyloxy)butane-1-sulfonate has a molecular weight of 263.33 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexanecarbonyloxy)butane-1-sulfonate is sourced from PubChem (CID 59360374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).