3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide

C30H18N2O10S2 — CID 158142299

IUPAC3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide
SMILESO=C(O)c1cccc(S(=O)(=O)N2/C(=C3\C(=O)c4ccccc4N3S(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c1.O=C=O
InChIInChI=1S/C29H18N2O8S2.CO2/c32-27-21-13-4-6-15-23(21)30(40(36,37)19-10-2-1-3-11-19)25(27)26-28(33)22-14-5-7-16-24(22)31(26)41(38,39)20-12-8-9-18(17-20)29(34)35;2-1-3/h1-17H,(H,34,35);/b26-25+;
InChIKeyFUCADWQDZRJMQJ-BTKVJIOYSA-N
MW630.61 g/mol
LogP3.50
Rot. Bonds5

About 3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide

3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide (PubChem CID 158142299) has the molecular formula C30H18N2O10S2 and a molecular weight of 630.61 g/mol. Its IUPAC name is 3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide.

Molecular Properties

Compound Name3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide
PubChem CID158142299
Molecular FormulaC30H18N2O10S2
Molecular Weight630.61 g/mol
Exact Mass630.04
IUPAC Name3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide
SMILESO=C(O)c1cccc(S(=O)(=O)N2/C(=C3\C(=O)c4ccccc4N3S(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c1.O=C=O
InChIInChI=1S/C29H18N2O8S2.CO2/c32-27-21-13-4-6-15-23(21)30(40(36,37)19-10-2-1-3-11-19)25(27)26-28(33)22-14-5-7-16-24(22)31(26)41(38,39)20-12-8-9-18(17-20)29(34)35;2-1-3/h1-17H,(H,34,35);/b26-25+;
InChIKeyFUCADWQDZRJMQJ-BTKVJIOYSA-N
XLogP3.50
TPSA180.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.61
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide?
The IUPAC name of 3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide (CID 158142299) is 3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide.
What is the SMILES notation for 3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide?
The canonical SMILES for 3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide is O=C(O)c1cccc(S(=O)(=O)N2/C(=C3\C(=O)c4ccccc4N3S(=O)(=O)c3ccccc3)C(=O)c3ccccc32)c1.O=C=O.
What is the InChIKey of 3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide?
The InChIKey is FUCADWQDZRJMQJ-BTKVJIOYSA-N. The full InChI is InChI=1S/C29H18N2O8S2.CO2/c32-27-21-13-4-6-15-23(21)30(40(36,37)19-10-2-1-3-11-19)25(27)26-28(33)22-14-5-7-16-24(22)31(26)41(38,39)20-12-8-9-18(17-20)29(34)35;2-1-3/h1-17H,(H,34,35);/b26-25+;.
What are the key properties of 3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide?
3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide has a molecular weight of 630.61 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[1-(benzenesulfonyl)-3-oxoindol-2-ylidene]-3-oxoindol-1-yl]sulfonylbenzoic acid;carbon dioxide is sourced from PubChem (CID 158142299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).