3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid

C47H39O26S11+ — CID 138512931

IUPAC3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1=C(/C=C/c2cc(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)[s+]c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c2)CCC/C1=C\C=C1C=C(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)SC(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)=C1
InChIInChI=1S/C47H38O26S11/c48-46(49)16-17-74-47-28(6-4-26-18-38(34-12-8-30(77(50,51)52)22-42(34)81(62,63)64)75-39(19-26)35-13-9-31(78(53,54)55)23-43(35)82(65,66)67)2-1-3-29(47)7-5-27-20-40(36-14-10-32(79(56,57)58)24-44(36)83(68,69)70)76-41(21-27)37-15-11-33(80(59,60)61)25-45(37)84(71,72)73/h4-15,18-25H,1-3,16-17H2,(H8-,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p+1
InChIKeySIDNVJNAHSGDPF-UHFFFAOYSA-O
MW1372.54 g/mol
LogP7.68
Rot. Bonds19

About 3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid

3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid (PubChem CID 138512931) has the molecular formula C47H39O26S11+ and a molecular weight of 1372.54 g/mol. Its IUPAC name is 3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid
PubChem CID138512931
Molecular FormulaC47H39O26S11+
Molecular Weight1372.54 g/mol
Exact Mass1370.87
IUPAC Name3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid
SMILESO=C(O)CCSC1=C(/C=C/c2cc(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)[s+]c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c2)CCC/C1=C\C=C1C=C(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)SC(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)=C1
InChIInChI=1S/C47H38O26S11/c48-46(49)16-17-74-47-28(6-4-26-18-38(34-12-8-30(77(50,51)52)22-42(34)81(62,63)64)75-39(19-26)35-13-9-31(78(53,54)55)23-43(35)82(65,66)67)2-1-3-29(47)7-5-27-20-40(36-14-10-32(79(56,57)58)24-44(36)83(68,69)70)76-41(21-27)37-15-11-33(80(59,60)61)25-45(37)84(71,72)73/h4-15,18-25H,1-3,16-17H2,(H8-,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p+1
InChIKeySIDNVJNAHSGDPF-UHFFFAOYSA-O
XLogP7.68
TPSA472.26 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001372.54
LogP ≤ 57.68
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

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 3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid (CID 138512931) is 3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid is O=C(O)CCSC1=C(/C=C/c2cc(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)[s+]c(-c3ccc(S(=O)(=O)O)cc3S(=O)(=O)O)c2)CCC/C1=C\C=C1C=C(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)SC(c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)=C1.
What is the InChIKey of 3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid?
The InChIKey is SIDNVJNAHSGDPF-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H38O26S11/c48-46(49)16-17-74-47-28(6-4-26-18-38(34-12-8-30(77(50,51)52)22-42(34)81(62,63)64)75-39(19-26)35-13-9-31(78(53,54)55)23-43(35)82(65,66)67)2-1-3-29(47)7-5-27-20-40(36-14-10-32(79(56,57)58)24-44(36)83(68,69)70)76-41(21-27)37-15-11-33(80(59,60)61)25-45(37)84(71,72)73/h4-15,18-25H,1-3,16-17H2,(H8-,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73)/p+1.
What are the key properties of 3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid?
3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid has a molecular weight of 1372.54 g/mol, XLogP of 7.68, 19 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6E)-6-[2-[2,6-bis(2,4-disulfophenyl)thiopyran-4-ylidene]ethylidene]-2-[(E)-2-[2,6-bis(2,4-disulfophenyl)thiopyrylium-4-yl]ethenyl]cyclohexen-1-yl]sulfanylpropanoic acid is sourced from PubChem (CID 138512931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).