[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate

C24H17NO6S — CID 2280483

IUPAC[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H17NO6S/c1-15(26)25-17-8-12-19(13-9-17)32(29,30)31-18-10-6-16(7-11-18)14-22-23(27)20-4-2-3-5-21(20)24(22)28/h2-14H,1H3,(H,25,26)
InChIKeyISQZWPMDFLETER-UHFFFAOYSA-N
MW447.47 g/mol
LogP3.88
Rot. Bonds5

About [4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate

[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate (PubChem CID 2280483) has the molecular formula C24H17NO6S and a molecular weight of 447.47 g/mol. Its IUPAC name is [4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate.

Molecular Properties

Compound Name[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
PubChem CID2280483
Molecular FormulaC24H17NO6S
Molecular Weight447.47 g/mol
Exact Mass447.08
IUPAC Name[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate
SMILESCC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C24H17NO6S/c1-15(26)25-17-8-12-19(13-9-17)32(29,30)31-18-10-6-16(7-11-18)14-22-23(27)20-4-2-3-5-21(20)24(22)28/h2-14H,1H3,(H,25,26)
InChIKeyISQZWPMDFLETER-UHFFFAOYSA-N
XLogP3.88
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The IUPAC name of [4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate (CID 2280483) is [4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate.
What is the SMILES notation for [4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The canonical SMILES for [4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate is CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of [4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
The InChIKey is ISQZWPMDFLETER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO6S/c1-15(26)25-17-8-12-19(13-9-17)32(29,30)31-18-10-6-16(7-11-18)14-22-23(27)20-4-2-3-5-21(20)24(22)28/h2-14H,1H3,(H,25,26).
What are the key properties of [4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate?
[4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate has a molecular weight of 447.47 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1,3-dioxoinden-2-ylidene)methyl]phenyl] 4-acetamidobenzenesulfonate is sourced from PubChem (CID 2280483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).