4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate

C135H191ClNO53S13-11 — CID 157378956

About 4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate

4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate (PubChem CID 157378956) has the molecular formula C135H191ClNO53S13-11 and a molecular weight of 3128.29 g/mol. Its IUPAC name is 4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate.

Molecular Properties

• Compound Name: 4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate
• PubChem CID: 157378956
• Molecular Formula: C135H191ClNO53S13-11
• Molecular Weight: 3128.29 g/mol
• Exact Mass: 3124.84
• IUPAC Name: 4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate
• SMILES: CC1(C)C2CCC1(CS(=O)(=O)OCCS(=O)(=O)[O-])C(=O)C2.C[C@H](CCC(=O)OCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.Cc1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(CCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(NC1CCCCC1)OCCS(=O)(=O)[O-].O=C(OCCS(=O)(=O)[O-])OC1CCCCC1.O=C(OCCS(=O)(=O)[O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])CCOC1CC2CCC1C2.O=S(=O)([O-])c1ccc(Cl)cc1.O=S(=O)([O-])c1ccccc1
• InChI: InChI=1S/C27H40O5S.C26H38O8S.C14H22O4S.C12H20O7S2.C10H14O5S2.C9H17NO5S.C9H16O6S.C9H16O4S.C7H8O3S.C6H5ClO3S.C6H6O3S/c28-27(32-16-17-33(29,30)31)26-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(26)22-14-8-3-9-15-22;1-15(4-7-23(30)34-10-11-35(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(27)12-16(25)13-21(24)28;15-13(2-1-3-19(16,17)18)14-7-10-4-11(8-14)6-12(5-10)9-14;1-11(2)9-3-4-12(11,10(13)7-9)8-21(17,18)19-5-6-20(14,15)16;1-9-3-5-10(6-4-9)16(11,12)7-2-8-17(13,14)15;11-9(15-6-7-16(12,13)14)10-8-4-2-1-3-5-8;10-9(14-6-7-16(11,12)13)15-8-4-2-1-3-5-8;10-14(11,12)4-3-13-9-6-7-1-2-8(9)5-7;1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-3-6(4-2-5)11(8,9)10;7-10(8,9)6-4-2-1-3-5-6/h18-22H,1-17H2,(H,29,30,31);15-16,18-20,24H,4-14H2,1-3H3,(H,31,32,33);10-12H,1-9H2,(H,16,17,18);9H,3-8H2,1-2H3,(H,14,15,16);3-6H,2,7-8H2,1H3,(H,13,14,15);8H,1-7H2,(H,10,11)(H,12,13,14);8H,1-7H2,(H,11,12,13);7-9H,1-6H2,(H,10,11,12);2-5H,1H3,(H,8,9,10);1-4H,(H,8,9,10);1-5H,(H,7,8,9)/p-11/t;15-,16+,18-,19+,20+,24+,25+,26-;;;;;;;;;/m.1........./s1
• InChIKey: OUUJZJFFHMLAGM-CRJOCIPHSA-C
• XLogP: 17.76
• TPSA: 927.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 53
• Rotatable Bonds: 45
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3128.29
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate?

The IUPAC name of 4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate (CID 157378956) is 4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate.

What is the SMILES notation for 4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate?

The canonical SMILES for 4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate is CC1(C)C2CCC1(CS(=O)(=O)OCCS(=O)(=O)[O-])C(=O)C2.C[C@H](CCC(=O)OCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.Cc1ccc(S(=O)(=O)CCCS(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.O=C(CCCS(=O)(=O)[O-])C12CC3CC(CC(C3)C1)C2.O=C(NC1CCCCC1)OCCS(=O)(=O)[O-].O=C(OCCS(=O)(=O)[O-])OC1CCCCC1.O=C(OCCS(=O)(=O)[O-])c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.O=S(=O)([O-])CCOC1CC2CCC1C2.O=S(=O)([O-])c1ccc(Cl)cc1.O=S(=O)([O-])c1ccccc1.

What is the InChIKey of 4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate?

The InChIKey is OUUJZJFFHMLAGM-CRJOCIPHSA-C. The full InChI is InChI=1S/C27H40O5S.C26H38O8S.C14H22O4S.C12H20O7S2.C10H14O5S2.C9H17NO5S.C9H16O6S.C9H16O4S.C7H8O3S.C6H5ClO3S.C6H6O3S/c28-27(32-16-17-33(29,30)31)26-24(21-12-6-2-7-13-21)18-23(20-10-4-1-5-11-20)19-25(26)22-14-8-3-9-15-22;1-15(4-7-23(30)34-10-11-35(31,32)33)18-5-6-19-24-20(14-22(29)26(18,19)3)25(2)9-8-17(27)12-16(25)13-21(24)28;15-13(2-1-3-19(16,17)18)14-7-10-4-11(8-14)6-12(5-10)9-14;1-11(2)9-3-4-12(11,10(13)7-9)8-21(17,18)19-5-6-20(14,15)16;1-9-3-5-10(6-4-9)16(11,12)7-2-8-17(13,14)15;11-9(15-6-7-16(12,13)14)10-8-4-2-1-3-5-8;10-9(14-6-7-16(11,12)13)15-8-4-2-1-3-5-8;10-14(11,12)4-3-13-9-6-7-1-2-8(9)5-7;1-6-2-4-7(5-3-6)11(8,9)10;7-5-1-3-6(4-2-5)11(8,9)10;7-10(8,9)6-4-2-1-3-5-6/h18-22H,1-17H2,(H,29,30,31);15-16,18-20,24H,4-14H2,1-3H3,(H,31,32,33);10-12H,1-9H2,(H,16,17,18);9H,3-8H2,1-2H3,(H,14,15,16);3-6H,2,7-8H2,1H3,(H,13,14,15);8H,1-7H2,(H,10,11)(H,12,13,14);8H,1-7H2,(H,11,12,13);7-9H,1-6H2,(H,10,11,12);2-5H,1H3,(H,8,9,10);1-4H,(H,8,9,10);1-5H,(H,7,8,9)/p-11/t;15-,16+,18-,19+,20+,24+,25+,26-;;;;;;;;;/m.1........./s1.

What are the key properties of 4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate?

4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate has a molecular weight of 3128.29 g/mol, XLogP of 17.76, 45 rotatable bonds, 1 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-adamantyl)-4-oxobutane-1-sulfonate;benzenesulfonate;2-(2-bicyclo[2.2.1]heptanyloxy)ethanesulfonate;4-chlorobenzenesulfonate;2-(cyclohexylcarbamoyloxy)ethanesulfonate;2-cyclohexyloxycarbonyloxyethanesulfonate;2-[(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methylsulfonyloxy]ethanesulfonate;2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxyethanesulfonate;4-methylbenzenesulfonate;3-(4-methylphenyl)sulfonylpropane-1-sulfonate;2-(2,4,6-tricyclohexylbenzoyl)oxyethanesulfonate is sourced from PubChem (CID 157378956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).