3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid

C23H20N4O15S4 — CID 157315430

IUPAC3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid
SMILESC=C(c1ccc(NN=c2c(C(=O)O)cc(=O)c(=NNc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c2=O)cc1)S(=O)O
InChIInChI=1S/C23H20N4O15S4/c1-12(43(32)33)13-2-4-14(5-3-13)24-26-20-16(23(30)31)11-18(28)21(22(20)29)27-25-17-7-6-15(10-19(17)45(36,37)38)44(34,35)9-8-42-46(39,40)41/h2-7,10-11,24-25H,1,8-9H2,(H,30,31)(H,32,33)(H,36,37,38)(H,39,40,41)
InChIKeyHGBBGQNOULQCJI-UHFFFAOYSA-N
MW720.69 g/mol
LogP-1.13
Rot. Bonds13

About 3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid

3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid (PubChem CID 157315430) has the molecular formula C23H20N4O15S4 and a molecular weight of 720.69 g/mol. Its IUPAC name is 3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid
PubChem CID157315430
Molecular FormulaC23H20N4O15S4
Molecular Weight720.69 g/mol
Exact Mass719.98
IUPAC Name3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid
SMILESC=C(c1ccc(NN=c2c(C(=O)O)cc(=O)c(=NNc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c2=O)cc1)S(=O)O
InChIInChI=1S/C23H20N4O15S4/c1-12(43(32)33)13-2-4-14(5-3-13)24-26-20-16(23(30)31)11-18(28)21(22(20)29)27-25-17-7-6-15(10-19(17)45(36,37)38)44(34,35)9-8-42-46(39,40)41/h2-7,10-11,24-25H,1,8-9H2,(H,30,31)(H,32,33)(H,36,37,38)(H,39,40,41)
InChIKeyHGBBGQNOULQCJI-UHFFFAOYSA-N
XLogP-1.13
TPSA309.63 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.69
LogP ≤ 5-1.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(4E,6Z)-4-[(4-ethenylsulfonyl-2-methoxyphenyl)hydrazinylidene]-6-[[2-methoxy-4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid
CID 155608049
2-[[2-hydroxy-4,6-dioxo-3,5-bis[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 173498219
2-[4-[(2E)-2-[(5E)-2,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohex-3-en-1-ylidene]hydrazinyl]phenyl]sulfonylethyl hydrogen sulfate
CID 165363230
(4E,6Z)-4-[[2-(hydroxymethyl)-5-methyl-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-6-[[3-(methanimidoyloxymethyl)-4-[(4-methylphenyl)diazenyl]phenyl]hydrazinylidene]-3,5-dioxocyclohexene-1-carboxylic acid
CID 154602840
2-[2-[4-hydroxy-2,6-dioxo-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]diazenyl]cyclohex-3-en-1-ylidene]hydrazinyl]-5-methoxybenzenesulfonic acid
CID 173465657
1-(sulfinoamino)-4-(2-sulfooxyethylsulfonyl)benzene
CID 90023014
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
2-[[2-hydroxy-4,6-dioxo-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]-3-[[4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohexen-1-yl]diazenyl]-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 158603659
2-[2-[2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
CID 72579945
2-[(2E)-2-[(5E)-2-amino-4-imino-3-methyl-6-oxo-5-[[2-sulfo-4-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]phenyl]hydrazinylidene]cyclohex-2-en-1-ylidene]hydrazinyl]-5-[2-(trioxidanylsulfanyloxy)ethylsulfonyl]benzenesulfonic acid
CID 59858620
1-[2-(sulfinatoamino)ethyl]-2-sulfo-4-(2-sulfooxyethylsulfonyl)benzene
CID 132582554
5-[[4-chloro-6-[[8-oxo-3,6-disulfo-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxo-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]naphthalene-2,7-disulfonic acid
CID 73164405

Frequently Asked Questions

What is the IUPAC name of 3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid?
The IUPAC name of 3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid (CID 157315430) is 3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid?
The canonical SMILES for 3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid is C=C(c1ccc(NN=c2c(C(=O)O)cc(=O)c(=NNc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c2=O)cc1)S(=O)O.
What is the InChIKey of 3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid?
The InChIKey is HGBBGQNOULQCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O15S4/c1-12(43(32)33)13-2-4-14(5-3-13)24-26-20-16(23(30)31)11-18(28)21(22(20)29)27-25-17-7-6-15(10-19(17)45(36,37)38)44(34,35)9-8-42-46(39,40)41/h2-7,10-11,24-25H,1,8-9H2,(H,30,31)(H,32,33)(H,36,37,38)(H,39,40,41).
What are the key properties of 3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid?
3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid has a molecular weight of 720.69 g/mol, XLogP of -1.13, 13 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dioxo-6-[[4-(1-sulfinoethenyl)phenyl]hydrazinylidene]-4-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]hydrazinylidene]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 157315430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).