2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

C24H18FNO6S2 — CID 89493672

IUPAC2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2c1O
InChIInChI=1S/C24H18FNO6S2/c25-15-5-7-16(8-6-15)32-17-9-11-18(12-10-17)34(30,31)26-21-13-22(33-14-23(27)28)24(29)20-4-2-1-3-19(20)21/h1-13,26,29H,14H2,(H,27,28)
InChIKeyQZODJHCTWWKMRV-UHFFFAOYSA-N
MW499.54 g/mol
LogP5.45
Rot. Bonds8

About 2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid

2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (PubChem CID 89493672) has the molecular formula C24H18FNO6S2 and a molecular weight of 499.54 g/mol. Its IUPAC name is 2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
PubChem CID89493672
Molecular FormulaC24H18FNO6S2
Molecular Weight499.54 g/mol
Exact Mass499.06
IUPAC Name2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
SMILESO=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2c1O
InChIInChI=1S/C24H18FNO6S2/c25-15-5-7-16(8-6-15)32-17-9-11-18(12-10-17)34(30,31)26-21-13-22(33-14-23(27)28)24(29)20-4-2-1-3-19(20)21/h1-13,26,29H,14H2,(H,27,28)
InChIKeyQZODJHCTWWKMRV-UHFFFAOYSA-N
XLogP5.45
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2-[(4-Benzenesulfonamido-1-hydroxynaphthalen-2-yl)sulfanyl]acetic acid
CID 992585
[(4-{[(4-Ethylphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)thio]acetic acid
CID 992588
[(4-{[(4-Ethoxyphenyl)sulfonyl]amino}-1-hydroxy-2-naphthyl)sulfanyl]acetic acid
CID 992589
2-((4-((4-(tert-Butyl)phenyl)sulfonamido)-1-hydroxynaphthalen-2-yl)thio)acetic acid
CID 992590
({1-Hydroxy-4-[(2-naphthylsulfonyl)amino]-2-naphthyl}sulfanyl)acetic acid
CID 1184140
[(1-Hydroxy-4-{[(4-methoxyphenyl)sulfonyl]amino}-2-naphthyl)thio]acetic acid
CID 2058961
2-[1-Hydroxy-4-[(2,4,5-trimethylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 6710564
2-[1-Hydroxy-4-[(4-methyl-3-nitrophenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 22695701
2-(4-(Biphenyl-4-ylsulfonamido)-1-hydroxynaphthalen-2-ylthio)acetic acid
CID 44609307
2-[4-[[4-(4-Chlorophenyl)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 71548702
2-[1-Hydroxy-4-[(3-phenylphenyl)sulfonylamino]naphthalen-2-yl]sulfanylacetic acid
CID 71549001
2-((1-Hydroxy-4-(4-phenoxyphenylsulfonamido)naphthalen-2-yl)thio)acetic acid
CID 86765310

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid (CID 89493672) is 2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is O=C(O)CSc1cc(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)c2ccccc2c1O.
What is the InChIKey of 2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
The InChIKey is QZODJHCTWWKMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO6S2/c25-15-5-7-16(8-6-15)32-17-9-11-18(12-10-17)34(30,31)26-21-13-22(33-14-23(27)28)24(29)20-4-2-1-3-19(20)21/h1-13,26,29H,14H2,(H,27,28).
What are the key properties of 2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid?
2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid has a molecular weight of 499.54 g/mol, XLogP of 5.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-fluorophenoxy)phenyl]sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid is sourced from PubChem (CID 89493672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).