4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate

C30H29O4S- — CID 86604788

IUPAC4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate
SMILESCc1ccc(OCc2ccccc2)c(-c2c(C)ccc(S(=O)(=O)[O-])c2CCCc2ccccc2)c1
InChIInChI=1S/C30H30O4S/c1-22-16-18-28(34-21-25-12-7-4-8-13-25)27(20-22)30-23(2)17-19-29(35(31,32)33)26(30)15-9-14-24-10-5-3-6-11-24/h3-8,10-13,16-20H,9,14-15,21H2,1-2H3,(H,31,32,33)/p-1
InChIKeyYAHMQIQQXLYORH-UHFFFAOYSA-M
MW485.63 g/mol
LogP6.63
Rot. Bonds9

About 4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate

4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate (PubChem CID 86604788) has the molecular formula C30H29O4S- and a molecular weight of 485.63 g/mol. Its IUPAC name is 4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate.

Molecular Properties

Compound Name4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate
PubChem CID86604788
Molecular FormulaC30H29O4S-
Molecular Weight485.63 g/mol
Exact Mass485.18
IUPAC Name4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate
SMILESCc1ccc(OCc2ccccc2)c(-c2c(C)ccc(S(=O)(=O)[O-])c2CCCc2ccccc2)c1
InChIInChI=1S/C30H30O4S/c1-22-16-18-28(34-21-25-12-7-4-8-13-25)27(20-22)30-23(2)17-19-29(35(31,32)33)26(30)15-9-14-24-10-5-3-6-11-24/h3-8,10-13,16-20H,9,14-15,21H2,1-2H3,(H,31,32,33)/p-1
InChIKeyYAHMQIQQXLYORH-UHFFFAOYSA-M
XLogP6.63
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-decyloxypyrene-1,3,6-trisulfonic acid trisodium salt
CID 14099332
2-Naphthyl 4-methoxynaphthalenesulfonate
CID 1581607
Dons
CID 193668
8-Methoxypyrene-1,3,6-trisulfonate
CID 4418532
[4-[(E)-1,1,1-trifluoro-4-(4-methoxyphenyl)-4-phenylbut-3-en-2-yl]phenyl] 4-methylbenzenesulfonate
CID 134951417
3-(2-Methoxy-5-methylphenyl)-3-phenylpropyl 4-methylbenzenesulfonate
CID 11165777
[4-(4-Methoxyphenyl)phenyl] 4-methylbenzenesulfonate
CID 11210425
3-Naphthalen-2-yloxypropyl 4-methylbenzenesulfonate
CID 11566595
2-[4-(Benzyloxy)phenyl]ethyl 4-methylbenzene-1-sulfonate
CID 13589667
1-(2-Benzylphenoxy)propan-2-yl 4-methylbenzenesulfonate
CID 14456342
3-(4-Benzyloxyphenyl)propyl tosylate
CID 15328767
5-(4-Benzyloxyphenyl)pentyl tosylate
CID 15328769

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate?
The IUPAC name of 4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate (CID 86604788) is 4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate.
What is the SMILES notation for 4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate?
The canonical SMILES for 4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate is Cc1ccc(OCc2ccccc2)c(-c2c(C)ccc(S(=O)(=O)[O-])c2CCCc2ccccc2)c1.
What is the InChIKey of 4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate?
The InChIKey is YAHMQIQQXLYORH-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30O4S/c1-22-16-18-28(34-21-25-12-7-4-8-13-25)27(20-22)30-23(2)17-19-29(35(31,32)33)26(30)15-9-14-24-10-5-3-6-11-24/h3-8,10-13,16-20H,9,14-15,21H2,1-2H3,(H,31,32,33)/p-1.
What are the key properties of 4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate?
4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate has a molecular weight of 485.63 g/mol, XLogP of 6.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(5-methyl-2-phenylmethoxyphenyl)-2-(3-phenylpropyl)benzenesulfonate is sourced from PubChem (CID 86604788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).