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

C35H48O5S — CID 130261073

IUPAC5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
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)
InChIKeyWIVDBXNZKQBQMA-UHFFFAOYSA-N
MW580.83 g/mol
LogP9.73
Rot. Bonds7

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

5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid (PubChem CID 130261073) has the molecular formula C35H48O5S and a molecular weight of 580.83 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
PubChem CID130261073
Molecular FormulaC35H48O5S
Molecular Weight580.83 g/mol
Exact Mass580.32
IUPAC Name5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid
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)
InChIKeyWIVDBXNZKQBQMA-UHFFFAOYSA-N
XLogP9.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.83
LogP ≤ 59.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid?
The IUPAC name of 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid (CID 130261073) is 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid?
The canonical SMILES for 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid 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)oxybenzenesulfonic acid?
The InChIKey is WIVDBXNZKQBQMA-UHFFFAOYSA-N. 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).
What are the key properties of 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid?
5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid has a molecular weight of 580.83 g/mol, XLogP of 9.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-4-(2,4,6-tricyclohexylbenzoyl)oxybenzenesulfonic acid is sourced from PubChem (CID 130261073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).