2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate

C30H23O12S- — CID 176583525

IUPAC2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate
SMILESCOC(=O)Oc1ccc(-c2cc(-c3ccc(OC(=O)OC)cc3)c(S(=O)(=O)[O-])c(-c3ccc(OC(=O)OC)cc3)c2)cc1
InChIInChI=1S/C30H24O12S/c1-37-28(31)40-22-10-4-18(5-11-22)21-16-25(19-6-12-23(13-7-19)41-29(32)38-2)27(43(34,35)36)26(17-21)20-8-14-24(15-9-20)42-30(33)39-3/h4-17H,1-3H3,(H,34,35,36)/p-1
InChIKeyLYQOOLWSNPGOBE-UHFFFAOYSA-M
MW607.57 g/mol
LogP6.03
Rot. Bonds7

About 2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate

2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate (PubChem CID 176583525) has the molecular formula C30H23O12S- and a molecular weight of 607.57 g/mol. Its IUPAC name is 2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate.

Molecular Properties

Compound Name2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate
PubChem CID176583525
Molecular FormulaC30H23O12S-
Molecular Weight607.57 g/mol
Exact Mass607.09
IUPAC Name2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate
SMILESCOC(=O)Oc1ccc(-c2cc(-c3ccc(OC(=O)OC)cc3)c(S(=O)(=O)[O-])c(-c3ccc(OC(=O)OC)cc3)c2)cc1
InChIInChI=1S/C30H24O12S/c1-37-28(31)40-22-10-4-18(5-11-22)21-16-25(19-6-12-23(13-7-19)41-29(32)38-2)27(43(34,35)36)26(17-21)20-8-14-24(15-9-20)42-30(33)39-3/h4-17H,1-3H3,(H,34,35,36)/p-1
InChIKeyLYQOOLWSNPGOBE-UHFFFAOYSA-M
XLogP6.03
TPSA163.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500607.57
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,4,6-tris[4-(2,2,2-trifluoroacetyl)oxyphenyl]benzenesulfonate
CID 170545466
4-(4-methoxycarbonyloxyphenyl)benzoic acid
CID 18328408
4-(4-hydroxyphenyl)phenol;methyl [4-(4-methylphenyl)phenyl] carbonate
CID 161066269
[4-(4-methoxycarbonyloxyphenoxy)phenyl] methyl carbonate
CID 22123751
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;4-methylbenzenesulfonate
CID 172723789
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
methyl 4-methoxycarbonyloxybenzoate
CID 584598
benzyl-(4-methoxycarbonyloxyphenyl)-methylsulfanium;methanesulfonate
CID 172680983
dimethyl carbonate;methyl phenyl carbonate
CID 70311897
ethane;methyl phenyl carbonate
CID 91113838
(4-tert-butylphenyl) [4-(7-oxo-2-bicyclo[3.1.1]hepta-1,3,5-trienyl)phenyl] carbonate
CID 141003264
methyl (4-phenoxyphenyl) carbonate
CID 19704468

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate?
The IUPAC name of 2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate (CID 176583525) is 2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate.
What is the SMILES notation for 2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate?
The canonical SMILES for 2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate is COC(=O)Oc1ccc(-c2cc(-c3ccc(OC(=O)OC)cc3)c(S(=O)(=O)[O-])c(-c3ccc(OC(=O)OC)cc3)c2)cc1.
What is the InChIKey of 2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate?
The InChIKey is LYQOOLWSNPGOBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H24O12S/c1-37-28(31)40-22-10-4-18(5-11-22)21-16-25(19-6-12-23(13-7-19)41-29(32)38-2)27(43(34,35)36)26(17-21)20-8-14-24(15-9-20)42-30(33)39-3/h4-17H,1-3H3,(H,34,35,36)/p-1.
What are the key properties of 2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate?
2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate has a molecular weight of 607.57 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(4-methoxycarbonyloxyphenyl)benzenesulfonate is sourced from PubChem (CID 176583525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).