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

C38H47O5S- — CID 153282689

IUPAC5-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
InChIInChI=1S/C38H48O5S/c1-20(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/h10,17-20,22-27,30-32H,4-9,11-16H2,1-3H3,(H,40,41,42)/p-1
InChIKeyHJFLMUYRIAPNPT-UHFFFAOYSA-M
MW615.86 g/mol
LogP8.95
Rot. Bonds7

About 5-methyl-2-propan-2-yl-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 153282689) has the molecular formula C38H47O5S- and a molecular weight of 615.86 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate
PubChem CID153282689
Molecular FormulaC38H47O5S-
Molecular Weight615.86 g/mol
Exact Mass615.31
IUPAC Name5-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
InChIInChI=1S/C38H48O5S/c1-20(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/h10,17-20,22-27,30-32H,4-9,11-16H2,1-3H3,(H,40,41,42)/p-1
InChIKeyHJFLMUYRIAPNPT-UHFFFAOYSA-M
XLogP8.95
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.86
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
2,3,5,6-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]oxybenzenesulfonic acid
CID 176636684
5-Methyl-2-propan-2-yl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 121244379
2,6-Di(propan-2-yl)-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
CID 121244383
3,5-Dicyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxybenzenesulfonic acid
CID 121244386
3-Cyclohexyl-4-[2,4,6-tri(propan-2-yl)benzoyl]oxy-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 122606283

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?
The IUPAC name of 5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate (CID 153282689) is 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 5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?
The canonical SMILES for 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.
What is the InChIKey of 5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate?
The InChIKey is HJFLMUYRIAPNPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H48O5S/c1-20(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/h10,17-20,22-27,30-32H,4-9,11-16H2,1-3H3,(H,40,41,42)/p-1.
What are the key properties of 5-methyl-2-propan-2-yl-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 615.86 g/mol, XLogP of 8.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-4-[2,4,6-tris(2-bicyclo[2.2.1]heptanyl)benzoyl]oxybenzenesulfonate is sourced from PubChem (CID 153282689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).