4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate

C96H158O50S9 — CID 158439784

IUPAC4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate
SMILESCC(=O)OCCCCS(=O)(=O)[O-].CCC(=O)OCCCCS(=O)(=O)[O-].O=C(OCCCCS(=O)(=O)[O-])C1CC2CCC1C2.O=C(OCCCCS(=O)(=O)[O-])C1CCC(O)CC1.O=C(OCCCCS(=O)(=O)[O-])C1CCCC1.O=C(OCCCCS(=O)(=O)[O-])C1CCCCC1.O=C(OCCCS(=O)(=O)[O-])c1cc(O)cc(O)c1.O=C(OCCCS(=O)(=O)[O-])c1ccc(O)cc1.O=C(OCCCS(=O)(=O)[O-])c1cccc(O)c1.[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+]
InChIInChI=1S/C12H20O5S.C11H20O6S.C11H20O5S.C10H12O7S.2C10H12O6S.C10H18O5S.C7H14O5S.C6H12O5S.9CH3/c13-12(11-8-9-3-4-10(11)7-9)17-5-1-2-6-18(14,15)16;12-10-5-3-9(4-6-10)11(13)17-7-1-2-8-18(14,15)16;12-11(10-6-2-1-3-7-10)16-8-4-5-9-17(13,14)15;11-8-4-7(5-9(12)6-8)10(13)17-2-1-3-18(14,15)16;11-9-4-2-8(3-5-9)10(12)16-6-1-7-17(13,14)15;11-9-4-1-3-8(7-9)10(12)16-5-2-6-17(13,14)15;11-10(9-5-1-2-6-9)15-7-3-4-8-16(12,13)14;1-2-7(8)12-5-3-4-6-13(9,10)11;1-6(7)11-4-2-3-5-12(8,9)10;;;;;;;;;/h9-11H,1-8H2,(H,14,15,16);9-10,12H,1-8H2,(H,14,15,16);10H,1-9H2,(H,13,14,15);4-6,11-12H,1-3H2,(H,14,15,16);2-5,11H,1,6-7H2,(H,13,14,15);1,3-4,7,11H,2,5-6H2,(H,13,14,15);9H,1-8H2,(H,12,13,14);2-6H2,1H3,(H,9,10,11);2-5H2,1H3,(H,8,9,10);9*1H3/q;;;;;;;;;9*+1/p-9
InChIKeyHCRCMAYTWOLJEB-UHFFFAOYSA-E
MW2400.87 g/mol
LogP9.53
Rot. Bonds50

About 4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate

4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate (PubChem CID 158439784) has the molecular formula C96H158O50S9 and a molecular weight of 2400.87 g/mol. Its IUPAC name is 4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate.

Molecular Properties

Compound Name4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate
PubChem CID158439784
Molecular FormulaC96H158O50S9
Molecular Weight2400.87 g/mol
Exact Mass2398.73
IUPAC Name4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate
SMILESCC(=O)OCCCCS(=O)(=O)[O-].CCC(=O)OCCCCS(=O)(=O)[O-].O=C(OCCCCS(=O)(=O)[O-])C1CC2CCC1C2.O=C(OCCCCS(=O)(=O)[O-])C1CCC(O)CC1.O=C(OCCCCS(=O)(=O)[O-])C1CCCC1.O=C(OCCCCS(=O)(=O)[O-])C1CCCCC1.O=C(OCCCS(=O)(=O)[O-])c1cc(O)cc(O)c1.O=C(OCCCS(=O)(=O)[O-])c1ccc(O)cc1.O=C(OCCCS(=O)(=O)[O-])c1cccc(O)c1.[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+]
InChIInChI=1S/C12H20O5S.C11H20O6S.C11H20O5S.C10H12O7S.2C10H12O6S.C10H18O5S.C7H14O5S.C6H12O5S.9CH3/c13-12(11-8-9-3-4-10(11)7-9)17-5-1-2-6-18(14,15)16;12-10-5-3-9(4-6-10)11(13)17-7-1-2-8-18(14,15)16;12-11(10-6-2-1-3-7-10)16-8-4-5-9-17(13,14)15;11-8-4-7(5-9(12)6-8)10(13)17-2-1-3-18(14,15)16;11-9-4-2-8(3-5-9)10(12)16-6-1-7-17(13,14)15;11-9-4-1-3-8(7-9)10(12)16-5-2-6-17(13,14)15;11-10(9-5-1-2-6-9)15-7-3-4-8-16(12,13)14;1-2-7(8)12-5-3-4-6-13(9,10)11;1-6(7)11-4-2-3-5-12(8,9)10;;;;;;;;;/h9-11H,1-8H2,(H,14,15,16);9-10,12H,1-8H2,(H,14,15,16);10H,1-9H2,(H,13,14,15);4-6,11-12H,1-3H2,(H,14,15,16);2-5,11H,1,6-7H2,(H,13,14,15);1,3-4,7,11H,2,5-6H2,(H,13,14,15);9H,1-8H2,(H,12,13,14);2-6H2,1H3,(H,9,10,11);2-5H2,1H3,(H,8,9,10);9*1H3/q;;;;;;;;;9*+1/p-9
InChIKeyHCRCMAYTWOLJEB-UHFFFAOYSA-E
XLogP9.53
TPSA852.65 Ų
H-Bond Donors5
H-Bond Acceptors50
Rotatable Bonds50
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002400.87
LogP ≤ 59.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate with MolForge

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Related Compounds

4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonic acid
CID 59360444
3-(adamantane-1-carbonyloxy)propane-1-sulfonate;3-(adamantane-2-carbonyloxy)propane-1-sulfonate;3-(bicyclo[2.2.1]heptane-2-carbonyloxy)propane-1-sulfonate;3-(cyclohexanecarbonyloxy)propane-1-sulfonate;3-(cyclopentanecarbonyloxy)propane-1-sulfonate;3-(2,2-dimethylpropanoyloxy)propane-1-sulfonate;3-heptanoyloxypropane-1-sulfonate;3-(2-methylpropanoyloxy)propane-1-sulfonate;3-octanoyloxypropane-1-sulfonate;3-pentanoyloxypropane-1-sulfonate
CID 165097541
2-[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-4-(trifluoromethoxy)benzoyl]oxyethanesulfonate
CID 177111890
3-(2-nonoxycarbonylcyclohexanecarbonyl)oxycarbonylbenzoic acid
CID 175148348
3-propanoyloxypropane-1-sulfonate;rubidium(1+)
CID 158823574
3-O-(2-cyclohexylethyl) 1-O-hexyl benzene-1,3-dicarboxylate
CID 91724487
2-[3-(bicyclo[2.2.1]heptane-2-carbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;2-[3-(cyclohexanecarbonyloxy)-4-iodobenzoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonate;1,1-difluoro-2-[2-(2-iodobenzoyl)oxyacetyl]oxyethanesulfonate;[4-(2,2-difluoropropoxy)-4-oxobutyl] 4-iodobenzoate;2-[3-(3-iodobenzoyl)oxypropanoyloxy]ethanesulfonate;3,3,3-trifluoro-2-[4-iodo-3-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl)oxybenzoyl]oxy-2-(trifluoromethyl)propane-1-sulfonate
CID 161140317
propyl 4-(bicyclo[2.2.1]heptane-2-carbonylamino)benzoate
CID 3386849
3-(2-methylprop-2-enoyloxy)propyl 3-hydroxybenzoate
CID 118331656
6-(oxan-2-yloxy)hexyl 4-hydroxybenzoate
CID 19959611
4-hydroxybutyl 4-(cyclononanecarbonyl)benzoate
CID 123269755
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate?
The IUPAC name of 4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate (CID 158439784) is 4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate.
What is the SMILES notation for 4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate?
The canonical SMILES for 4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate is CC(=O)OCCCCS(=O)(=O)[O-].CCC(=O)OCCCCS(=O)(=O)[O-].O=C(OCCCCS(=O)(=O)[O-])C1CC2CCC1C2.O=C(OCCCCS(=O)(=O)[O-])C1CCC(O)CC1.O=C(OCCCCS(=O)(=O)[O-])C1CCCC1.O=C(OCCCCS(=O)(=O)[O-])C1CCCCC1.O=C(OCCCS(=O)(=O)[O-])c1cc(O)cc(O)c1.O=C(OCCCS(=O)(=O)[O-])c1ccc(O)cc1.O=C(OCCCS(=O)(=O)[O-])c1cccc(O)c1.[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].[CH3+].
What is the InChIKey of 4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate?
The InChIKey is HCRCMAYTWOLJEB-UHFFFAOYSA-E. The full InChI is InChI=1S/C12H20O5S.C11H20O6S.C11H20O5S.C10H12O7S.2C10H12O6S.C10H18O5S.C7H14O5S.C6H12O5S.9CH3/c13-12(11-8-9-3-4-10(11)7-9)17-5-1-2-6-18(14,15)16;12-10-5-3-9(4-6-10)11(13)17-7-1-2-8-18(14,15)16;12-11(10-6-2-1-3-7-10)16-8-4-5-9-17(13,14)15;11-8-4-7(5-9(12)6-8)10(13)17-2-1-3-18(14,15)16;11-9-4-2-8(3-5-9)10(12)16-6-1-7-17(13,14)15;11-9-4-1-3-8(7-9)10(12)16-5-2-6-17(13,14)15;11-10(9-5-1-2-6-9)15-7-3-4-8-16(12,13)14;1-2-7(8)12-5-3-4-6-13(9,10)11;1-6(7)11-4-2-3-5-12(8,9)10;;;;;;;;;/h9-11H,1-8H2,(H,14,15,16);9-10,12H,1-8H2,(H,14,15,16);10H,1-9H2,(H,13,14,15);4-6,11-12H,1-3H2,(H,14,15,16);2-5,11H,1,6-7H2,(H,13,14,15);1,3-4,7,11H,2,5-6H2,(H,13,14,15);9H,1-8H2,(H,12,13,14);2-6H2,1H3,(H,9,10,11);2-5H2,1H3,(H,8,9,10);9*1H3/q;;;;;;;;;9*+1/p-9.
What are the key properties of 4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate?
4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate has a molecular weight of 2400.87 g/mol, XLogP of 9.53, 50 rotatable bonds, 5 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxybutane-1-sulfonate;4-(bicyclo[2.2.1]heptane-2-carbonyloxy)butane-1-sulfonate;carbanylium;4-(cyclohexanecarbonyloxy)butane-1-sulfonate;4-(cyclopentanecarbonyloxy)butane-1-sulfonate;3-(3,5-dihydroxybenzoyl)oxypropane-1-sulfonate;3-(3-hydroxybenzoyl)oxypropane-1-sulfonate;3-(4-hydroxybenzoyl)oxypropane-1-sulfonate;4-(4-hydroxycyclohexanecarbonyl)oxybutane-1-sulfonate;4-propanoyloxybutane-1-sulfonate is sourced from PubChem (CID 158439784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).