2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid

C32H34O6S — CID 153297188

IUPAC2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
SMILESO=C(CCCCCCCCCCCS)Oc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C32H34O6S/c33-22-15-17-26-28(20-22)38-29-21-23(37-30(34)14-8-6-4-2-1-3-5-7-11-19-39)16-18-27(29)31(26)24-12-9-10-13-25(24)32(35)36/h9-10,12-13,15-18,20-21,39H,1-8,11,14,19H2,(H,35,36)
InChIKeyJAUWBCCMRJJDLB-UHFFFAOYSA-N
MW546.69 g/mol
LogP8.00
Rot. Bonds14

About 2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid

2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid (PubChem CID 153297188) has the molecular formula C32H34O6S and a molecular weight of 546.69 g/mol. Its IUPAC name is 2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
PubChem CID153297188
Molecular FormulaC32H34O6S
Molecular Weight546.69 g/mol
Exact Mass546.21
IUPAC Name2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid
SMILESO=C(CCCCCCCCCCCS)Oc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc2c1
InChIInChI=1S/C32H34O6S/c33-22-15-17-26-28(20-22)38-29-21-23(37-30(34)14-8-6-4-2-1-3-5-7-11-19-39)16-18-27(29)31(26)24-12-9-10-13-25(24)32(35)36/h9-10,12-13,15-18,20-21,39H,1-8,11,14,19H2,(H,35,36)
InChIKeyJAUWBCCMRJJDLB-UHFFFAOYSA-N
XLogP8.00
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.69
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-aminophenoxy)-6-oxoxanthen-9-yl]benzoic acid
CID 11640420
2-(3-tert-butyl-6-oxoxanthen-9-yl)benzoic acid
CID 135251123
(2,5-dioxopyrrolidin-1-yl) 6-acetamidohexanoate;2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 158871908
2-[2-(3-methylbuta-1,3-dien-2-yloxy)-6-oxoxanthen-9-yl]benzoic acid
CID 87693451
2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
CID 162533133
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[(2-oxo-12-sulfanyldodecyl)amino]acetyl]amino]benzoic acid
CID 101134465
2-[3-(4-cyanophenyl)-6-oxoxanthen-9-yl]benzoic acid
CID 71490024
prop-2-ynyl 2-(3-oxo-6-prop-2-ynoxyxanthen-9-yl)benzoate
CID 90395463
[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
CID 102032483
octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate
CID 144807131
2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;8-oxo-N-[(3S)-2-oxooxolan-3-yl]nonanamide
CID 160944180

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid (CID 153297188) is 2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid is O=C(CCCCCCCCCCCS)Oc1ccc2c(-c3ccccc3C(=O)O)c3ccc(=O)cc-3oc2c1.
What is the InChIKey of 2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid?
The InChIKey is JAUWBCCMRJJDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O6S/c33-22-15-17-26-28(20-22)38-29-21-23(37-30(34)14-8-6-4-2-1-3-5-7-11-19-39)16-18-27(29)31(26)24-12-9-10-13-25(24)32(35)36/h9-10,12-13,15-18,20-21,39H,1-8,11,14,19H2,(H,35,36).
What are the key properties of 2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid?
2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid has a molecular weight of 546.69 g/mol, XLogP of 8.00, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-6-(12-sulfanyldodecanoyloxy)xanthen-9-yl]benzoic acid is sourced from PubChem (CID 153297188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).