3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate

C84H106O10S2-2 — CID 163803914

IUPAC3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2.O=C(Oc1c(C2CCCCC2)cc(S(=O)(=O)[O-])cc1C1CCCCC1)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2
InChIInChI=1S/C46H60O5S.C38H48O5S/c47-46(51-45-40(30-7-3-1-4-8-30)25-36(52(48,49)50)26-41(45)31-9-5-2-6-10-31)44-42(38-21-28-12-15-33(38)18-28)23-35(37-20-27-11-14-32(37)17-27)24-43(44)39-22-29-13-16-34(39)19-29;1-20(2)29-19-35(21(3)10-36(29)44(40,41)42)43-38(39)37-33(31-15-23-5-8-26(31)12-23)17-28(30-14-22-4-7-25(30)11-22)18-34(37)32-16-24-6-9-27(32)13-24/h23-34,37-39H,1-22H2,(H,48,49,50);10,17-20,22-27,30-32H,4-9,11-16H2,1-3H3,(H,40,41,42)/p-2
InChIKeyNHISHNRKWMMSEM-UHFFFAOYSA-L
MW1339.90 g/mol
LogP20.57
Rot. Bonds15

About 3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate

3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate (PubChem CID 163803914) has the molecular formula C84H106O10S2-2 and a molecular weight of 1339.90 g/mol. Its IUPAC name is 3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
PubChem CID163803914
Molecular FormulaC84H106O10S2-2
Molecular Weight1339.90 g/mol
Exact Mass1338.72
IUPAC Name3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2.O=C(Oc1c(C2CCCCC2)cc(S(=O)(=O)[O-])cc1C1CCCCC1)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2
InChIInChI=1S/C46H60O5S.C38H48O5S/c47-46(51-45-40(30-7-3-1-4-8-30)25-36(52(48,49)50)26-41(45)31-9-5-2-6-10-31)44-42(38-21-28-12-15-33(38)18-28)23-35(37-20-27-11-14-32(37)17-27)24-43(44)39-22-29-13-16-34(39)19-29;1-20(2)29-19-35(21(3)10-36(29)44(40,41)42)43-38(39)37-33(31-15-23-5-8-26(31)12-23)17-28(30-14-22-4-7-25(30)11-22)18-34(37)32-16-24-6-9-27(32)13-24/h23-34,37-39H,1-22H2,(H,48,49,50);10,17-20,22-27,30-32H,4-9,11-16H2,1-3H3,(H,40,41,42)/p-2
InChIKeyNHISHNRKWMMSEM-UHFFFAOYSA-L
XLogP20.57
TPSA167.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001339.90
LogP ≤ 520.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate with MolForge

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Related Compounds

2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonate
CID 176603584
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonate
CID 176604472
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
CID 176604868
2,3,5,6-Tetrafluoro-4-[4-(2,5'-spirobi[bicyclo[2.2.1]heptane]-2'-yl)-2,6-bis(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonate
CID 176636683
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)benzoyl]oxybenzenesulfonic acid
CID 176603585
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(8-tricyclo[5.2.1.02,6]decanyl)benzoyl]oxybenzenesulfonic acid
CID 176604473
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonic acid
CID 176604869
2,6-Di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
CID 121244383
3-Cyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 122606283
2-[1-[3-[3,5-Dicyclohexyl-2-[3,5-di(propan-2-yl)-4-sulfophenoxy]carbonylphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 126723651
2-[1-[4-[3-Cyclohexyl-5-sulfo-2-[2,4,6-tri(propan-2-yl)benzoyl]oxyphenyl]cyclohexyl]propan-2-yl]-5-methyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 129106058
5-Methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
CID 130261073

Frequently Asked Questions

What is the IUPAC name of 3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate (CID 163803914) is 3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate.
What is the SMILES notation for 3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2.O=C(Oc1c(C2CCCCC2)cc(S(=O)(=O)[O-])cc1C1CCCCC1)c1c(C2CC3CCC2C3)cc(C2CC3CCC2C3)cc1C1CC2CCC1C2.
What is the InChIKey of 3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?
The InChIKey is NHISHNRKWMMSEM-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H60O5S.C38H48O5S/c47-46(51-45-40(30-7-3-1-4-8-30)25-36(52(48,49)50)26-41(45)31-9-5-2-6-10-31)44-42(38-21-28-12-15-33(38)18-28)23-35(37-20-27-11-14-32(37)17-27)24-43(44)39-22-29-13-16-34(39)19-29;1-20(2)29-19-35(21(3)10-36(29)44(40,41)42)43-38(39)37-33(31-15-23-5-8-26(31)12-23)17-28(30-14-22-4-7-25(30)11-22)18-34(37)32-16-24-6-9-27(32)13-24/h23-34,37-39H,1-22H2,(H,48,49,50);10,17-20,22-27,30-32H,4-9,11-16H2,1-3H3,(H,40,41,42)/p-2.
What are the key properties of 3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?
3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate has a molecular weight of 1339.90 g/mol, XLogP of 20.57, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dicyclohexyl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate;5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 163803914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).