(5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide)

C45H37O12S5+ — CID 157195014

IUPAC(5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide)
SMILESCCCC(=O)C1(C(=O)O)CC(/C=C/c2cc(-c3ccccc3)[s+]c3ccccc23)=C/C(=C/C=C2\C=C(c3ccccc3S(=O)(=O)O)Sc3ccccc32)C1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C45H36O6S3.2O3S/c1-2-12-43(46)45(44(47)48)28-30(21-23-33-26-40(32-13-4-3-5-14-32)52-38-18-9-6-15-35(33)38)25-31(29-45)22-24-34-27-41(53-39-19-10-7-16-36(34)39)37-17-8-11-20-42(37)54(49,50)51;2*1-4(2)3/h3-11,13-27H,2,12,28-29H2,1H3,(H-,47,48,49,50,51);;/p+1
InChIKeyAQDIPFZKHKYICZ-UHFFFAOYSA-O
MW930.11 g/mol
LogP9.42
Rot. Bonds10

About (5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide)

(5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide) (PubChem CID 157195014) has the molecular formula C45H37O12S5+ and a molecular weight of 930.11 g/mol. Its IUPAC name is (5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide).

Molecular Properties

Compound Name(5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide)
PubChem CID157195014
Molecular FormulaC45H37O12S5+
Molecular Weight930.11 g/mol
Exact Mass929.09
IUPAC Name(5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide)
SMILESCCCC(=O)C1(C(=O)O)CC(/C=C/c2cc(-c3ccccc3)[s+]c3ccccc23)=C/C(=C/C=C2\C=C(c3ccccc3S(=O)(=O)O)Sc3ccccc32)C1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C45H36O6S3.2O3S/c1-2-12-43(46)45(44(47)48)28-30(21-23-33-26-40(32-13-4-3-5-14-32)52-38-18-9-6-15-35(33)38)25-31(29-45)22-24-34-27-41(53-39-19-10-7-16-36(34)39)37-17-8-11-20-42(37)54(49,50)51;2*1-4(2)3/h3-11,13-27H,2,12,28-29H2,1H3,(H-,47,48,49,50,51);;/p+1
InChIKeyAQDIPFZKHKYICZ-UHFFFAOYSA-O
XLogP9.42
TPSA211.16 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.11
LogP ≤ 59.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide)?
The IUPAC name of (5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide) (CID 157195014) is (5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide).
What is the SMILES notation for (5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide)?
The canonical SMILES for (5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide) is CCCC(=O)C1(C(=O)O)CC(/C=C/c2cc(-c3ccccc3)[s+]c3ccccc23)=C/C(=C/C=C2\C=C(c3ccccc3S(=O)(=O)O)Sc3ccccc32)C1.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of (5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide)?
The InChIKey is AQDIPFZKHKYICZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C45H36O6S3.2O3S/c1-2-12-43(46)45(44(47)48)28-30(21-23-33-26-40(32-13-4-3-5-14-32)52-38-18-9-6-15-35(33)38)25-31(29-45)22-24-34-27-41(53-39-19-10-7-16-36(34)39)37-17-8-11-20-42(37)54(49,50)51;2*1-4(2)3/h3-11,13-27H,2,12,28-29H2,1H3,(H-,47,48,49,50,51);;/p+1.
What are the key properties of (5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide)?
(5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide) has a molecular weight of 930.11 g/mol, XLogP of 9.42, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-butanoyl-3-[(E)-2-(2-phenylthiochromenylium-4-yl)ethenyl]-5-[(2E)-2-[2-(2-sulfophenyl)thiochromen-4-ylidene]ethylidene]cyclohex-3-ene-1-carboxylic acid;bis(sulfur trioxide) is sourced from PubChem (CID 157195014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).