4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid

C15H11F4NO8S2 — CID 154147612

IUPAC4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid
SMILESO=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)C1CC(F)(F)C1(F)F
InChIInChI=1S/C15H11F4NO8S2/c16-14(17)5-9(15(14,18)19)13(22)20-10-3-7(29(23,24)25)1-6-2-8(30(26,27)28)4-11(21)12(6)10/h1-4,9,21H,5H2,(H,20,22)(H,23,24,25)(H,26,27,28)
InChIKeyXKALWCSPPMXHSG-UHFFFAOYSA-N
MW473.38 g/mol
LogP2.27
Rot. Bonds4

About 4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid

4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid (PubChem CID 154147612) has the molecular formula C15H11F4NO8S2 and a molecular weight of 473.38 g/mol. Its IUPAC name is 4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid
PubChem CID154147612
Molecular FormulaC15H11F4NO8S2
Molecular Weight473.38 g/mol
Exact Mass472.99
IUPAC Name4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid
SMILESO=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)C1CC(F)(F)C1(F)F
InChIInChI=1S/C15H11F4NO8S2/c16-14(17)5-9(15(14,18)19)13(22)20-10-3-7(29(23,24)25)1-6-2-8(30(26,27)28)4-11(21)12(6)10/h1-4,9,21H,5H2,(H,20,22)(H,23,24,25)(H,26,27,28)
InChIKeyXKALWCSPPMXHSG-UHFFFAOYSA-N
XLogP2.27
TPSA158.07 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-5-[(2-hydroxybenzoyl)amino]naphthalene-2,7-disulfonic acid
CID 102295742
Chromotropic acid sodium salt
CID 88518702
4-hydroxy-5-[1-(4-methylcyclohexyl)ethenylamino]naphthalene-2,7-disulfonic acid
CID 163568574
4-(ethylamino)-5-hydroxynaphthalene-2,7-disulfonic acid
CID 23320334
3-amino-5-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]benzoic acid
CID 23335900
disodium;4,5-dihydroxynaphthalene-2,7-disulfonic acid;hydride
CID 173012475
CID 173449567
CID 173449567
4-hydroxy-5-[[3-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248690
4-hydroxy-5-[[3-[[3-[[3-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)carbamoyl]phenyl]carbamoylamino]benzoyl]amino]benzoyl]amino]naphthalene-2,7-disulfonic acid
CID 89248693
4,5,7-trihydroxynaphthalene-2-sulfonic acid
CID 82254474
5-(carbamoylamino)-4-hydroxynaphthalene-2-sulfonic acid
CID 18965669
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 11048924

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid (CID 154147612) is 4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid is O=C(Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12)C1CC(F)(F)C1(F)F.
What is the InChIKey of 4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid?
The InChIKey is XKALWCSPPMXHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F4NO8S2/c16-14(17)5-9(15(14,18)19)13(22)20-10-3-7(29(23,24)25)1-6-2-8(30(26,27)28)4-11(21)12(6)10/h1-4,9,21H,5H2,(H,20,22)(H,23,24,25)(H,26,27,28).
What are the key properties of 4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid?
4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid has a molecular weight of 473.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[(2,2,3,3-tetrafluorocyclobutanecarbonyl)amino]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 154147612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).