2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate

C40H50O19S3 — CID 123584234

IUPAC2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCOC(=O)C(=CC(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)CC(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H50O19S3/c1-31-4-10-35(11-5-31)60(44,45)57-25-20-50-16-17-53-30-56-40(43)34(28-38(41)54-23-18-51-21-26-58-61(46,47)36-12-6-32(2)7-13-36)29-39(42)55-24-19-52-22-27-59-62(48,49)37-14-8-33(3)9-15-37/h4-15,28H,16-27,29-30H2,1-3H3
InChIKeyHYFKDYCBCLQCSQ-UHFFFAOYSA-N
MW931.02 g/mol
LogP3.10
Rot. Bonds30

About 2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate

2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate (PubChem CID 123584234) has the molecular formula C40H50O19S3 and a molecular weight of 931.02 g/mol. Its IUPAC name is 2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Name2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate
PubChem CID123584234
Molecular FormulaC40H50O19S3
Molecular Weight931.02 g/mol
Exact Mass930.21
IUPAC Name2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate
SMILESCc1ccc(S(=O)(=O)OCCOCCOCOC(=O)C(=CC(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)CC(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C40H50O19S3/c1-31-4-10-35(11-5-31)60(44,45)57-25-20-50-16-17-53-30-56-40(43)34(28-38(41)54-23-18-51-21-26-58-61(46,47)36-12-6-32(2)7-13-36)29-39(42)55-24-19-52-22-27-59-62(48,49)37-14-8-33(3)9-15-37/h4-15,28H,16-27,29-30H2,1-3H3
InChIKeyHYFKDYCBCLQCSQ-UHFFFAOYSA-N
XLogP3.10
TPSA245.93 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.02
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 123132120
2-(2-hydroxyethoxy)ethanol;2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl 4-methylbenzenesulfonate
CID 159030358
2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 161353449
2-[2-[2-[2-[2-(2-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 170395974
3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]propanoic acid
CID 164864429
2-[2-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethylamino]ethoxy]ethyl 4-methylbenzenesulfonate
CID 15760434
2-(2-methoxyethoxy)ethyl 4-methylbenzenesulfonate;molecular nitrogen
CID 171517527
2-(3-chloro-3-oxopropoxy)ethyl 4-methylbenzenesulfonate
CID 156788750
4-(4-methylphenyl)sulfonyloxybutyl propanoate
CID 88500429
2-(3-hydroxy-3-methylbutoxy)ethyl 4-methylbenzenesulfonate
CID 86645449
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
2-[2-(butoxycarbonylamino)ethoxy]ethyl 4-methylbenzenesulfonate
CID 135207467

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate?
The IUPAC name of 2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate (CID 123584234) is 2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate.
What is the SMILES notation for 2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate?
The canonical SMILES for 2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate is Cc1ccc(S(=O)(=O)OCCOCCOCOC(=O)C(=CC(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)CC(=O)OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate?
The InChIKey is HYFKDYCBCLQCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O19S3/c1-31-4-10-35(11-5-31)60(44,45)57-25-20-50-16-17-53-30-56-40(43)34(28-38(41)54-23-18-51-21-26-58-61(46,47)36-12-6-32(2)7-13-36)29-39(42)55-24-19-52-22-27-59-62(48,49)37-14-8-33(3)9-15-37/h4-15,28H,16-27,29-30H2,1-3H3.
What are the key properties of 2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate?
2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate has a molecular weight of 931.02 g/mol, XLogP of 3.10, 30 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxymethyl] 1-O,3-O-bis[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethyl] prop-1-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 123584234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).