2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate

C30H23O9S- — CID 171055410

IUPAC2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(COC=O)cc3)c(S(=O)(=O)[O-])c(-c3ccc(C(=O)OC)cc3)c2)cc1
InChIInChI=1S/C30H24O9S/c1-37-29(32)23-11-7-20(8-12-23)25-15-26(21-5-3-19(4-6-21)17-39-18-31)28(40(34,35)36)27(16-25)22-9-13-24(14-10-22)30(33)38-2/h3-16,18H,17H2,1-2H3,(H,34,35,36)/p-1
InChIKeyAHSYMJMKSLTLEA-UHFFFAOYSA-M
MW559.57 g/mol
LogP4.84
Rot. Bonds9

About 2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate

2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate (PubChem CID 171055410) has the molecular formula C30H23O9S- and a molecular weight of 559.57 g/mol. Its IUPAC name is 2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate.

Molecular Properties

Compound Name2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate
PubChem CID171055410
Molecular FormulaC30H23O9S-
Molecular Weight559.57 g/mol
Exact Mass559.11
IUPAC Name2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate
SMILESCOC(=O)c1ccc(-c2cc(-c3ccc(COC=O)cc3)c(S(=O)(=O)[O-])c(-c3ccc(C(=O)OC)cc3)c2)cc1
InChIInChI=1S/C30H24O9S/c1-37-29(32)23-11-7-20(8-12-23)25-15-26(21-5-3-19(4-6-21)17-39-18-31)28(40(34,35)36)27(16-25)22-9-13-24(14-10-22)30(33)38-2/h3-16,18H,17H2,1-2H3,(H,34,35,36)/p-1
InChIKeyAHSYMJMKSLTLEA-UHFFFAOYSA-M
XLogP4.84
TPSA136.10 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.57
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate?
The IUPAC name of 2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate (CID 171055410) is 2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate.
What is the SMILES notation for 2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate?
The canonical SMILES for 2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate is COC(=O)c1ccc(-c2cc(-c3ccc(COC=O)cc3)c(S(=O)(=O)[O-])c(-c3ccc(C(=O)OC)cc3)c2)cc1.
What is the InChIKey of 2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate?
The InChIKey is AHSYMJMKSLTLEA-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H24O9S/c1-37-29(32)23-11-7-20(8-12-23)25-15-26(21-5-3-19(4-6-21)17-39-18-31)28(40(34,35)36)27(16-25)22-9-13-24(14-10-22)30(33)38-2/h3-16,18H,17H2,1-2H3,(H,34,35,36)/p-1.
What are the key properties of 2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate?
2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate has a molecular weight of 559.57 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(formyloxymethyl)phenyl]-4,6-bis(4-methoxycarbonylphenyl)benzenesulfonate is sourced from PubChem (CID 171055410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).