4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid

C23H15F2N5O12S4 — CID 54527743

IUPAC4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid
SMILESO=S(=O)(O)c1cc(Nc2ncnc(Nc3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3F)n2)c(F)c2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C23H15F2N5O12S4/c24-20-12(7-16(45(37,38)39)10-3-1-5-14(18(10)20)43(31,32)33)28-22-26-9-27-23(30-22)29-13-8-17(46(40,41)42)11-4-2-6-15(44(34,35)36)19(11)21(13)25/h1-9H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,27,28,29,30)
InChIKeyYUHKYDRZXRGSPZ-UHFFFAOYSA-N
MW719.66 g/mol
LogP2.93
Rot. Bonds8

About 4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid

4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid (PubChem CID 54527743) has the molecular formula C23H15F2N5O12S4 and a molecular weight of 719.66 g/mol. Its IUPAC name is 4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid
PubChem CID54527743
Molecular FormulaC23H15F2N5O12S4
Molecular Weight719.66 g/mol
Exact Mass718.96
IUPAC Name4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid
SMILESO=S(=O)(O)c1cc(Nc2ncnc(Nc3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3F)n2)c(F)c2c(S(=O)(=O)O)cccc12
InChIInChI=1S/C23H15F2N5O12S4/c24-20-12(7-16(45(37,38)39)10-3-1-5-14(18(10)20)43(31,32)33)28-22-26-9-27-23(30-22)29-13-8-17(46(40,41)42)11-4-2-6-15(44(34,35)36)19(11)21(13)25/h1-9H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,27,28,29,30)
InChIKeyYUHKYDRZXRGSPZ-UHFFFAOYSA-N
XLogP2.93
TPSA280.21 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500719.66
LogP ≤ 52.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid?
The IUPAC name of 4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid (CID 54527743) is 4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid is O=S(=O)(O)c1cc(Nc2ncnc(Nc3cc(S(=O)(=O)O)c4cccc(S(=O)(=O)O)c4c3F)n2)c(F)c2c(S(=O)(=O)O)cccc12.
What is the InChIKey of 4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid?
The InChIKey is YUHKYDRZXRGSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F2N5O12S4/c24-20-12(7-16(45(37,38)39)10-3-1-5-14(18(10)20)43(31,32)33)28-22-26-9-27-23(30-22)29-13-8-17(46(40,41)42)11-4-2-6-15(44(34,35)36)19(11)21(13)25/h1-9H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,27,28,29,30).
What are the key properties of 4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid?
4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid has a molecular weight of 719.66 g/mol, XLogP of 2.93, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[4-[(1-fluoro-4,8-disulfonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 54527743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).