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

C47H38O14S7 — CID 160967990

IUPAC2-[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
SMILESO=C(O)CCSC1=C(/C=C/c2cc(-c3ccccc3S(=O)(=O)[O-])[s+]c(-c3ccccc3S(=O)(=O)O)c2)CCC/C1=C\C=C1\C=C(c2ccccc2)SC(c2ccccc2S(=O)(=O)O)=C1.O=S(=O)=O
InChIInChI=1S/C47H38O11S6.O3S/c48-46(49)25-26-59-47-34(23-21-31-27-39(33-11-2-1-3-12-33)60-40(28-31)36-15-4-7-18-43(36)62(50,51)52)13-10-14-35(47)24-22-32-29-41(37-16-5-8-19-44(37)63(53,54)55)61-42(30-32)38-17-6-9-20-45(38)64(56,57)58;1-4(2)3/h1-9,11-12,15-24,27-30H,10,13-14,25-26H2,(H3-,48,49,50,51,52,53,54,55,56,57,58);
InChIKeySXWKYFVHYSQILQ-UHFFFAOYSA-N
MW1051.28 g/mol
LogP10.10
Rot. Bonds14

About 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

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 (PubChem CID 160967990) has the molecular formula C47H38O14S7 and a molecular weight of 1051.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID160967990
Molecular FormulaC47H38O14S7
Molecular Weight1051.28 g/mol
Exact Mass1050.03
IUPAC Name2-[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
SMILESO=C(O)CCSC1=C(/C=C/c2cc(-c3ccccc3S(=O)(=O)[O-])[s+]c(-c3ccccc3S(=O)(=O)O)c2)CCC/C1=C\C=C1\C=C(c2ccccc2)SC(c2ccccc2S(=O)(=O)O)=C1.O=S(=O)=O
InChIInChI=1S/C47H38O11S6.O3S/c48-46(49)25-26-59-47-34(23-21-31-27-39(33-11-2-1-3-12-33)60-40(28-31)36-15-4-7-18-43(36)62(50,51)52)13-10-14-35(47)24-22-32-29-41(37-16-5-8-19-44(37)63(53,54)55)61-42(30-32)38-17-6-9-20-45(38)64(56,57)58;1-4(2)3/h1-9,11-12,15-24,27-30H,10,13-14,25-26H2,(H3-,48,49,50,51,52,53,54,55,56,57,58);
InChIKeySXWKYFVHYSQILQ-UHFFFAOYSA-N
XLogP10.10
TPSA254.45 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.28
LogP ≤ 510.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCSC1=C(/C=C/c2cc(-c3ccccc3S(=O)(=O)[O-])[s+]c(-c3ccccc3S(=O)(=O)O)c2)CCC/C1=C\C=C1\C=C(c2ccccc2)SC(c2ccccc2S(=O)(=O)O)=C1.O=S(=O)=O.
What is the InChIKey of 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?
The InChIKey is SXWKYFVHYSQILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H38O11S6.O3S/c48-46(49)25-26-59-47-34(23-21-31-27-39(33-11-2-1-3-12-33)60-40(28-31)36-15-4-7-18-43(36)62(50,51)52)13-10-14-35(47)24-22-32-29-41(37-16-5-8-19-44(37)63(53,54)55)61-42(30-32)38-17-6-9-20-45(38)64(56,57)58;1-4(2)3/h1-9,11-12,15-24,27-30H,10,13-14,25-26H2,(H3-,48,49,50,51,52,53,54,55,56,57,58);.
What are the key properties of 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?
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 has a molecular weight of 1051.28 g/mol, XLogP of 10.10, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160967990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).