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

C50H39O14S7+ — CID 159537713

IUPAC2-[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
SMILESO=C(O)Cc1ccc(SC2=C(/C=C/c3cc(-c4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)[s+]c4ccccc34)C3CCC(C3)/C2=C\C=C2/C=C(c3ccc(S(=O)(=O)O)cc3)Sc3ccccc32)cc1.O=S(=O)=O
InChIInChI=1S/C50H38O11S6.O3S/c51-49(52)25-30-9-17-36(18-10-30)62-50-41(22-15-34-27-46(63-44-7-3-1-5-39(34)44)31-13-19-37(20-14-31)65(53,54)55)32-11-12-33(26-32)42(50)23-16-35-28-47(64-45-8-4-2-6-40(35)45)43-24-21-38(66(56,57)58)29-48(43)67(59,60)61;1-4(2)3/h1-10,13-24,27-29,32-33H,11-12,25-26H2,(H3-,51,52,53,54,55,56,57,58,59,60,61);/p+1
InChIKeyMDUNMUUUAFMCMN-UHFFFAOYSA-O
MW1088.32 g/mol
LogP10.86
Rot. Bonds12

About 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

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 (PubChem CID 159537713) has the molecular formula C50H39O14S7+ and a molecular weight of 1088.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID159537713
Molecular FormulaC50H39O14S7+
Molecular Weight1088.32 g/mol
Exact Mass1087.04
IUPAC Name2-[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
SMILESO=C(O)Cc1ccc(SC2=C(/C=C/c3cc(-c4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)[s+]c4ccccc34)C3CCC(C3)/C2=C\C=C2/C=C(c3ccc(S(=O)(=O)O)cc3)Sc3ccccc32)cc1.O=S(=O)=O
InChIInChI=1S/C50H38O11S6.O3S/c51-49(52)25-30-9-17-36(18-10-30)62-50-41(22-15-34-27-46(63-44-7-3-1-5-39(34)44)31-13-19-37(20-14-31)65(53,54)55)32-11-12-33(26-32)42(50)23-16-35-28-47(64-45-8-4-2-6-40(35)45)43-24-21-38(66(56,57)58)29-48(43)67(59,60)61;1-4(2)3/h1-10,13-24,27-29,32-33H,11-12,25-26H2,(H3-,51,52,53,54,55,56,57,58,59,60,61);/p+1
InChIKeyMDUNMUUUAFMCMN-UHFFFAOYSA-O
XLogP10.86
TPSA251.62 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.32
LogP ≤ 510.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)Cc1ccc(SC2=C(/C=C/c3cc(-c4ccc(S(=O)(=O)O)cc4S(=O)(=O)O)[s+]c4ccccc34)C3CCC(C3)/C2=C\C=C2/C=C(c3ccc(S(=O)(=O)O)cc3)Sc3ccccc32)cc1.O=S(=O)=O.
What is the InChIKey of 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?
The InChIKey is MDUNMUUUAFMCMN-UHFFFAOYSA-O. The full InChI is InChI=1S/C50H38O11S6.O3S/c51-49(52)25-30-9-17-36(18-10-30)62-50-41(22-15-34-27-46(63-44-7-3-1-5-39(34)44)31-13-19-37(20-14-31)65(53,54)55)32-11-12-33(26-32)42(50)23-16-35-28-47(64-45-8-4-2-6-40(35)45)43-24-21-38(66(56,57)58)29-48(43)67(59,60)61;1-4(2)3/h1-10,13-24,27-29,32-33H,11-12,25-26H2,(H3-,51,52,53,54,55,56,57,58,59,60,61);/p+1.
What are the key properties of 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?
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 has a molecular weight of 1088.32 g/mol, XLogP of 10.86, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159537713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).