(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'}

Analyze (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) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(E)-2-[(3Z)-2-chloro-3-[(2E)-2-(2-phenylthiochromen-4-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-2-phenylthiochromenylium
CID 6852488
2-[4-[[(4E)-2-[(E)-2-[2-(2,4-disulfophenyl)thiochromenylium-4-yl]ethenyl]-4-[(2E)-2-[2-(4-sulfophenyl)thiochromen-4-ylidene]ethylidene]-3-bicyclo[3.2.1]oct-2-enyl]sulfanyl]phenyl]acetic acid;sulfur trioxide
CID 159537713
2-[(E)-2-[(3E)-5-butanoyl-5-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]-3-[2-(1-ethylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-1-ethylbenzo[cd]indol-1-ium-6,8-disulfonic acid
CID 157394965
2-[4-[(E)-2-[(3E)-2-(2-carboxyethylsulfanyl)-3-[(2Z)-2-[2-phenyl-6-(2-sulfophenyl)thiopyran-4-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-6-(2-sulfophenyl)thiopyrylium-2-yl]benzenesulfonate;sulfur trioxide
CID 160967990
8-[1-(ethylcarbamoyl)-3-[2-(1-ethyl-6-sulfobenzo[cd]indol-1-ium-2-yl)ethenyl]-5-[2-(1-ethyl-6-sulfobenzo[cd]indol-2-ylidene)ethylidene]cyclohex-3-en-1-yl]-8-oxooctanoic acid
CID 159286881
2-[2-[5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate;bis(sulfur trioxide)
CID 162046339
2-(4-phenylphenyl)benzenesulfonic acid
CID 19793885
3-[2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[2-[3,3-dimethyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 154034153
(5E)-3-[(E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[1,1-dimethyl-3-(3-sulfopropyl)benzo[e]indol-2-ylidene]ethylidene]-1-ethoxycarbonylcyclohex-3-ene-1-carboxylic acid
CID 90434862
2-[(E,3E)-3-[3-[(E)-2-(1-hydroxy-3-oxocyclopenta[b]naphthalen-2-yl)ethenyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]cyclopenta[b]naphthalene-1,3-dione
CID 58711403
(4Z)-4-[(2E,4E,6E,8Z)-4,5-dimethoxy-8-(2-phenylthiochromen-4-ylidene)octa-2,4,6-trienylidene]-2-phenylthiochromene
CID 177489702
2-[2-[5-(5-carboxypentylcarbamoyl)-5-(ethylcarbamoyl)-3-[2-(1-ethyl-6,8-disulfobenzo[cd]indol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-ethylbenzo[cd]indole-6-sulfonate
CID 174065135

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).