3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C36H56O27S6 — CID 123304359

IUPAC3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCOCc1c(OCCCS(=O)(=O)O)c(C)c(OCCCS(=O)(=O)O)c(-c2c(OCCCS(=O)(=O)O)c(C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c2OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O
InChIInChI=1S/C36H56O27S6/c1-24-30(58-11-5-17-64(38,39)40)26(23-56-3)34(62-15-9-21-68(50,51)52)27(31(24)59-12-6-18-65(41,42)43)28-32(60-13-7-19-66(44,45)46)25(2)33(61-14-8-20-67(47,48)49)29(36(37)57-4)35(28)63-16-10-22-69(53,54)55/h5-23H2,1-4H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKeyQWNJVYSVPAXXKE-UHFFFAOYSA-N
MW1113.22 g/mol
LogP1.84
Rot. Bonds34

About 3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 123304359) has the molecular formula C36H56O27S6 and a molecular weight of 1113.22 g/mol. Its IUPAC name is 3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID123304359
Molecular FormulaC36H56O27S6
Molecular Weight1113.22 g/mol
Exact Mass1112.13
IUPAC Name3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILESCOCc1c(OCCCS(=O)(=O)O)c(C)c(OCCCS(=O)(=O)O)c(-c2c(OCCCS(=O)(=O)O)c(C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c2OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O
InChIInChI=1S/C36H56O27S6/c1-24-30(58-11-5-17-64(38,39)40)26(23-56-3)34(62-15-9-21-68(50,51)52)27(31(24)59-12-6-18-65(41,42)43)28-32(60-13-7-19-66(44,45)46)25(2)33(61-14-8-20-67(47,48)49)29(36(37)57-4)35(28)63-16-10-22-69(53,54)55/h5-23H2,1-4H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKeyQWNJVYSVPAXXKE-UHFFFAOYSA-N
XLogP1.84
TPSA417.13 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001113.22
LogP ≤ 51.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid with MolForge

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Related Compounds

CID 44559611
CID 44559611
CID 44559613
CID 44559613
CID 44567135
CID 44567135
CID 56998250
CID 56998250
CID 87148372
CID 87148372
CID 87148399
CID 87148399
CID 88558724
CID 88558724
CID 88558742
CID 88558742
CID 88558751
CID 88558751
CID 88558755
CID 88558755
CID 88558756
CID 88558756
CID 88558757
CID 88558757

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 123304359) is 3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is COCc1c(OCCCS(=O)(=O)O)c(C)c(OCCCS(=O)(=O)O)c(-c2c(OCCCS(=O)(=O)O)c(C)c(OCCCS(=O)(=O)O)c(C(=O)OC)c2OCCCS(=O)(=O)O)c1OCCCS(=O)(=O)O.
What is the InChIKey of 3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is QWNJVYSVPAXXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O27S6/c1-24-30(58-11-5-17-64(38,39)40)26(23-56-3)34(62-15-9-21-68(50,51)52)27(31(24)59-12-6-18-65(41,42)43)28-32(60-13-7-19-66(44,45)46)25(2)33(61-14-8-20-67(47,48)49)29(36(37)57-4)35(28)63-16-10-22-69(53,54)55/h5-23H2,1-4H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55).
What are the key properties of 3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 1113.22 g/mol, XLogP of 1.84, 34 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-methoxycarbonyl-5-methyl-2,4,6-tris(3-sulfopropoxy)phenyl]-2-(methoxymethyl)-6-methyl-3,5-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 123304359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).