5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate

C35H47O5S- — CID 140799830

IUPAC5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C35H48O5S/c1-23(2)29-22-32(24(3)19-33(29)41(37,38)39)40-35(36)34-30(26-15-9-5-10-16-26)20-28(25-13-7-4-8-14-25)21-31(34)27-17-11-6-12-18-27/h19-23,25-27H,4-18H2,1-3H3,(H,37,38,39)/p-1
InChIKeyWIVDBXNZKQBQMA-UHFFFAOYSA-M
MW579.82 g/mol
LogP9.38
Rot. Bonds7

About 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate

5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate (PubChem CID 140799830) has the molecular formula C35H47O5S- and a molecular weight of 579.82 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
PubChem CID140799830
Molecular FormulaC35H47O5S-
Molecular Weight579.82 g/mol
Exact Mass579.31
IUPAC Name5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
SMILESCc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C35H48O5S/c1-23(2)29-22-32(24(3)19-33(29)41(37,38)39)40-35(36)34-30(26-15-9-5-10-16-26)20-28(25-13-7-4-8-14-25)21-31(34)27-17-11-6-12-18-27/h19-23,25-27H,4-18H2,1-3H3,(H,37,38,39)/p-1
InChIKeyWIVDBXNZKQBQMA-UHFFFAOYSA-M
XLogP9.38
TPSA83.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.82
LogP ≤ 59.38
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(2-adamantyl)benzoyl]oxybenzenesulfonate
CID 176602995
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(3-hydroxy-1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603145
2,3,5,6-Tetrafluoro-4-[4-(2,4,6-tricyclohexylbenzoyl)oxyphenyl]sulfonyloxybenzenesulfonate
CID 176603338
4-[2,5-Bis(4-oxo-1-adamantyl)benzoyl]oxy-2,3,5,6-tetrafluorobenzenesulfonate
CID 176603591
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603606
2,3,5,6-Tetrafluoro-4-[2,4,6-tris(4-oxo-2-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603772
2,3,5,6-Tetrafluoro-4-[4-(2-oxo-1-adamantyl)-2,6-bis(4-oxo-1-adamantyl)benzoyl]oxybenzenesulfonate
CID 176603852
2,3,5,6-Tetrafluoro-4-[5-(2,4,6-tricyclohexylbenzoyl)oxyadamantane-2-carbonyl]oxybenzenesulfonate
CID 176604246
2,3,5,6-Tetrafluoro-4-[2-(2,4,6-tricyclohexylbenzoyl)oxyacetyl]oxybenzenesulfonate
CID 176604283
2,3,5,6-Tetrafluoro-4-[[3-(2,4,6-tricyclohexylbenzoyl)oxy-1-adamantyl]methoxy]benzenesulfonate
CID 176604340
2,3,5,6-Tetrafluoro-4-[3-(2,4,6-tricyclohexylbenzoyl)oxypropanoyloxy]benzenesulfonate
CID 176604442
2,3,5,6-Tetrafluoro-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate
CID 176604608

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate?
The IUPAC name of 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate (CID 140799830) is 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate?
The canonical SMILES for 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate is Cc1cc(S(=O)(=O)[O-])c(C(C)C)cc1OC(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate?
The InChIKey is WIVDBXNZKQBQMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H48O5S/c1-23(2)29-22-32(24(3)19-33(29)41(37,38)39)40-35(36)34-30(26-15-9-5-10-16-26)20-28(25-13-7-4-8-14-25)21-31(34)27-17-11-6-12-18-27/h19-23,25-27H,4-18H2,1-3H3,(H,37,38,39)/p-1.
What are the key properties of 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate?
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonate has a molecular weight of 579.82 g/mol, XLogP of 9.38, 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-tricyclohexylbenzoyl)oxybenzenesulfonate is sourced from PubChem (CID 140799830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).