sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate

C27H18F4NNaO6S — CID 153320929

IUPACsodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCc1c(/C=C/c2ccc(C(=O)c3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)cc2)c(=O)oc2cc(N(C)C)ccc12.[Na+]
InChIInChI=1S/C27H19F4NO6S.Na/c1-13-17-11-9-16(32(2)3)12-19(17)38-27(34)18(13)10-6-14-4-7-15(8-5-14)25(33)20-21(28)23(30)26(39(35,36)37)24(31)22(20)29;/h4-12H,1-3H3,(H,35,36,37);/q;+1/p-1/b10-6+;
InChIKeyNSXWFAREKIYDGX-AAGWESIMSA-M
MW583.49 g/mol
LogP2.03
Rot. Bonds6

About sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate

sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate (PubChem CID 153320929) has the molecular formula C27H18F4NNaO6S and a molecular weight of 583.49 g/mol. Its IUPAC name is sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate.

Molecular Properties

Compound Namesodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate
PubChem CID153320929
Molecular FormulaC27H18F4NNaO6S
Molecular Weight583.49 g/mol
Exact Mass583.07
IUPAC Namesodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate
SMILESCc1c(/C=C/c2ccc(C(=O)c3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)cc2)c(=O)oc2cc(N(C)C)ccc12.[Na+]
InChIInChI=1S/C27H19F4NO6S.Na/c1-13-17-11-9-16(32(2)3)12-19(17)38-27(34)18(13)10-6-14-4-7-15(8-5-14)25(33)20-21(28)23(30)26(39(35,36)37)24(31)22(20)29;/h4-12H,1-3H3,(H,35,36,37);/q;+1/p-1/b10-6+;
InChIKeyNSXWFAREKIYDGX-AAGWESIMSA-M
XLogP2.03
TPSA107.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.49
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate?
The IUPAC name of sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate (CID 153320929) is sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate.
What is the SMILES notation for sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate?
The canonical SMILES for sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate is Cc1c(/C=C/c2ccc(C(=O)c3c(F)c(F)c(S(=O)(=O)[O-])c(F)c3F)cc2)c(=O)oc2cc(N(C)C)ccc12.[Na+].
What is the InChIKey of sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate?
The InChIKey is NSXWFAREKIYDGX-AAGWESIMSA-M. The full InChI is InChI=1S/C27H19F4NO6S.Na/c1-13-17-11-9-16(32(2)3)12-19(17)38-27(34)18(13)10-6-14-4-7-15(8-5-14)25(33)20-21(28)23(30)26(39(35,36)37)24(31)22(20)29;/h4-12H,1-3H3,(H,35,36,37);/q;+1/p-1/b10-6+;.
What are the key properties of sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate?
sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate has a molecular weight of 583.49 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[4-[(E)-2-[7-(dimethylamino)-4-methyl-2-oxochromen-3-yl]ethenyl]benzoyl]-2,3,5,6-tetrafluorobenzenesulfonate is sourced from PubChem (CID 153320929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).