4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate

C17H12O7S2-2 — CID 3728187

IUPAC4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate
SMILESO=C1C(=Cc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])CCc2ccccc21
InChIInChI=1S/C17H14O7S2/c18-17-13(6-5-11-3-1-2-4-15(11)17)9-12-7-8-14(25(19,20)21)10-16(12)26(22,23)24/h1-4,7-10H,5-6H2,(H,19,20,21)(H,22,23,24)/p-2
InChIKeyNKFXQJRSEKSXNT-UHFFFAOYSA-L
MW392.41 g/mol
LogP1.71
Rot. Bonds3

About 4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate

4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate (PubChem CID 3728187) has the molecular formula C17H12O7S2-2 and a molecular weight of 392.41 g/mol. Its IUPAC name is 4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate.

Molecular Properties

Compound Name4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate
PubChem CID3728187
Molecular FormulaC17H12O7S2-2
Molecular Weight392.41 g/mol
Exact Mass392.00
IUPAC Name4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate
SMILESO=C1C(=Cc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])CCc2ccccc21
InChIInChI=1S/C17H14O7S2/c18-17-13(6-5-11-3-1-2-4-15(11)17)9-12-7-8-14(25(19,20)21)10-16(12)26(22,23)24/h1-4,7-10H,5-6H2,(H,19,20,21)(H,22,23,24)/p-2
InChIKeyNKFXQJRSEKSXNT-UHFFFAOYSA-L
XLogP1.71
TPSA131.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dichlorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 711408
(2E)-2-[(2,5-difluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 47241323
(2Z)-2-[(2-methoxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 6925418
(2E)-2-[(3,5-dibromophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 163907659
2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 4815870
(2E)-2-(pyridazin-3-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 10776192
(2E)-2-(naphthalen-2-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 5378199
(2E)-2-[(4-hydroxyphenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 5468147
(2Z)-2-(pyridin-4-ylmethylidene)-3,4-dihydronaphthalen-1-one
CID 6159604
(2E)-2-[(4-methyl-3-nitrophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 8856367
(2E)-2-[(5-nitrothiophen-3-yl)methylidene]-3,4-dihydronaphthalen-1-one
CID 47286347
(2Z)-2-[(3-chloro-4-fluorophenyl)methylidene]-3,4-dihydronaphthalen-1-one
CID 67620772

Frequently Asked Questions

What is the IUPAC name of 4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate?
The IUPAC name of 4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate (CID 3728187) is 4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate.
What is the SMILES notation for 4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate?
The canonical SMILES for 4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate is O=C1C(=Cc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])CCc2ccccc21.
What is the InChIKey of 4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate?
The InChIKey is NKFXQJRSEKSXNT-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H14O7S2/c18-17-13(6-5-11-3-1-2-4-15(11)17)9-12-7-8-14(25(19,20)21)10-16(12)26(22,23)24/h1-4,7-10H,5-6H2,(H,19,20,21)(H,22,23,24)/p-2.
What are the key properties of 4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate?
4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate has a molecular weight of 392.41 g/mol, XLogP of 1.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-oxo-3,4-dihydronaphthalen-2-ylidene)methyl]benzene-1,3-disulfonate is sourced from PubChem (CID 3728187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).