5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid

C35H50O5S2 — CID 130311977

IUPAC5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1CS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C35H50O5S2/c1-24(2)31-22-30(25(3)19-34(31)42(38,39)40)23-41(36,37)35-32(27-15-9-5-10-16-27)20-29(26-13-7-4-8-14-26)21-33(35)28-17-11-6-12-18-28/h19-22,24,26-28H,4-18,23H2,1-3H3,(H,38,39,40)
InChIKeyRDXQJFUADBJDQG-UHFFFAOYSA-N
MW614.91 g/mol
LogP9.48
Rot. Bonds8

About 5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid

5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid (PubChem CID 130311977) has the molecular formula C35H50O5S2 and a molecular weight of 614.91 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid
PubChem CID130311977
Molecular FormulaC35H50O5S2
Molecular Weight614.91 g/mol
Exact Mass614.31
IUPAC Name5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid
SMILESCc1cc(S(=O)(=O)O)c(C(C)C)cc1CS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1
InChIInChI=1S/C35H50O5S2/c1-24(2)31-22-30(25(3)19-34(31)42(38,39)40)23-41(36,37)35-32(27-15-9-5-10-16-27)20-29(26-13-7-4-8-14-26)21-33(35)28-17-11-6-12-18-28/h19-22,24,26-28H,4-18,23H2,1-3H3,(H,38,39,40)
InChIKeyRDXQJFUADBJDQG-UHFFFAOYSA-N
XLogP9.48
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid?
The IUPAC name of 5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid (CID 130311977) is 5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid?
The canonical SMILES for 5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid is Cc1cc(S(=O)(=O)O)c(C(C)C)cc1CS(=O)(=O)c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1.
What is the InChIKey of 5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid?
The InChIKey is RDXQJFUADBJDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O5S2/c1-24(2)31-22-30(25(3)19-34(31)42(38,39)40)23-41(36,37)35-32(27-15-9-5-10-16-27)20-29(26-13-7-4-8-14-26)21-33(35)28-17-11-6-12-18-28/h19-22,24,26-28H,4-18,23H2,1-3H3,(H,38,39,40).
What are the key properties of 5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid?
5-methyl-2-propan-2-yl-4-[(2,4,6-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid has a molecular weight of 614.91 g/mol, XLogP of 9.48, 8 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-tricyclohexylphenyl)sulfonylmethyl]benzenesulfonic acid is sourced from PubChem (CID 130311977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).