2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid

C23H13F5O6S — CID 143508683

IUPAC2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid
SMILESCC(=O)CSc1c(F)c(F)c(C(=O)O)c(C2=C3C=C(F)C(O)C=C3Oc3cc(O)c(F)cc32)c1F
InChIInChI=1S/C23H13F5O6S/c1-7(29)6-35-22-20(27)17(18(23(32)33)19(26)21(22)28)16-8-2-10(24)12(30)4-14(8)34-15-5-13(31)11(25)3-9(15)16/h2-5,12,30-31H,6H2,1H3,(H,32,33)
InChIKeyYMUSXAZHPVSKFG-UHFFFAOYSA-N
MW512.41 g/mol
LogP4.63
Rot. Bonds5

About 2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid

2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid (PubChem CID 143508683) has the molecular formula C23H13F5O6S and a molecular weight of 512.41 g/mol. Its IUPAC name is 2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid
PubChem CID143508683
Molecular FormulaC23H13F5O6S
Molecular Weight512.41 g/mol
Exact Mass512.04
IUPAC Name2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid
SMILESCC(=O)CSc1c(F)c(F)c(C(=O)O)c(C2=C3C=C(F)C(O)C=C3Oc3cc(O)c(F)cc32)c1F
InChIInChI=1S/C23H13F5O6S/c1-7(29)6-35-22-20(27)17(18(23(32)33)19(26)21(22)28)16-8-2-10(24)12(30)4-14(8)34-15-5-13(31)11(25)3-9(15)16/h2-5,12,30-31H,6H2,1H3,(H,32,33)
InChIKeyYMUSXAZHPVSKFG-UHFFFAOYSA-N
XLogP4.63
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.41
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(carboxymethylsulfanyl)-2,3,5-trifluoro-6-(2-fluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 11547750
4-(10-acetyl-8-fluoro-3,7-dihydroxyphenoxazin-2-yl)benzoic acid
CID 11257945
2,3,6-trifluoro-4-(2-oxopropyl)benzoic acid
CID 117335713
4-(4-carboxy-2,3,5-trifluorophenyl)-2,3,6-trifluoro-5-propan-2-ylidenecyclohexa-1,3-diene-1-carboxylic acid
CID 88619723
2-(2,3,4,5,6-pentafluorophenyl)sulfanylacetic acid
CID 16773551
2,3,4,5-tetrafluoro-6-(7,7,9,17,19,19-hexamethyl-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
CID 162450120
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]sulfanyl-3,5,6-trifluorobenzoic acid
CID 169009456
1-(4-fluoro-3-methylphenyl)sulfanylpropan-2-one
CID 117034104
2,3,4,5,6-pentafluoro(13C)benzoic acid
CID 171380486
2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-3,4,5,6-tetrafluorobenzoic acid
CID 162450264
2-[4-fluoro-2-hydroxy-5-(2,3,4,5-tetrafluorophenyl)phenyl]acetamide
CID 175845387
2,3,5-trifluoro-6-hydroxybenzoic acid
CID 84820872

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid?
The IUPAC name of 2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid (CID 143508683) is 2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid?
The canonical SMILES for 2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid is CC(=O)CSc1c(F)c(F)c(C(=O)O)c(C2=C3C=C(F)C(O)C=C3Oc3cc(O)c(F)cc32)c1F.
What is the InChIKey of 2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid?
The InChIKey is YMUSXAZHPVSKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F5O6S/c1-7(29)6-35-22-20(27)17(18(23(32)33)19(26)21(22)28)16-8-2-10(24)12(30)4-14(8)34-15-5-13(31)11(25)3-9(15)16/h2-5,12,30-31H,6H2,1H3,(H,32,33).
What are the key properties of 2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid?
2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid has a molecular weight of 512.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-difluoro-3,6-dihydroxy-3H-xanthen-9-yl)-3,5,6-trifluoro-4-(2-oxopropylsulfanyl)benzoic acid is sourced from PubChem (CID 143508683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).