[4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium

C27H26FNO4PS+ — CID 91236266

IUPAC[4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium
SMILESC=[P+](C)CC1(CSc2ccc(F)cc2)C(=O)OC(c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H26FNO4PS/c1-34(2)18-27(19-35-23-15-13-22(28)14-16-23)25(30)33-24(21-11-7-4-8-12-21)29(27)26(31)32-17-20-9-5-3-6-10-20/h3-16,24H,1,17-19H2,2H3/q+1
InChIKeyKDCICCRGTRYQSN-UHFFFAOYSA-N
MW510.55 g/mol
LogP6.09
Rot. Bonds8

About [4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium

[4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium (PubChem CID 91236266) has the molecular formula C27H26FNO4PS+ and a molecular weight of 510.55 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium
PubChem CID91236266
Molecular FormulaC27H26FNO4PS+
Molecular Weight510.55 g/mol
Exact Mass510.13
IUPAC Name[4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium
SMILESC=[P+](C)CC1(CSc2ccc(F)cc2)C(=O)OC(c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C27H26FNO4PS/c1-34(2)18-27(19-35-23-15-13-22(28)14-16-23)25(30)33-24(21-11-7-4-8-12-21)29(27)26(31)32-17-20-9-5-3-6-10-20/h3-16,24H,1,17-19H2,2H3/q+1
InChIKeyKDCICCRGTRYQSN-UHFFFAOYSA-N
XLogP6.09
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R,4R)-4-(2-methylsulfanylethyl)-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 10992327
benzyl (2R,4R)-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2,4-diphenyl-1,3-oxazolidine-3-carboxylate
CID 58510260
benzyl (2R,4R)-4-benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylate
CID 58510291
4-Benzyl-4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-1,3-oxazolidine-3-carboxylic acid
CID 66989420
3-[(Benzyloxy)carbonyl]-2-(4-fluorophenyl)-1,3-thiazolidine-4-carboxylic acid
CID 68804993
(R)-2-(4-Fluoro-phenyl)-thiazolidine-3,4-dicarboxylic acid 3-benzyl ester
CID 68804996
2-(3-Fluorophenyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 68806193
(R)-2-(3-Fluoro-phenyl)-thiazolidine-3,4-dicarboxylic acid 3-benzyl ester
CID 68806194
2-(2-Fluorophenyl)-3-phenylmethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 68806940
(R)-2-(2-Fluoro-phenyl)-thiazolidine-3,4-dicarboxylic acid 3-benzyl ester
CID 68806942
1-[(4S,5S)-4-[(3,5-difluorophenyl)methyl]-2-phenyl-5-(phenylsulfanylmethyl)-1,3-oxazolidin-3-yl]ethanone
CID 90699788
[[3-Acetyl-4-[(3,5-difluorophenyl)methyl]-2-phenyl-1,3-oxazolidin-5-yl]-phenylsulfanylmethyl] acetate
CID 91413305

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium?
The IUPAC name of [4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium (CID 91236266) is [4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium.
What is the SMILES notation for [4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium?
The canonical SMILES for [4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium is C=[P+](C)CC1(CSc2ccc(F)cc2)C(=O)OC(c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of [4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium?
The InChIKey is KDCICCRGTRYQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO4PS/c1-34(2)18-27(19-35-23-15-13-22(28)14-16-23)25(30)33-24(21-11-7-4-8-12-21)29(27)26(31)32-17-20-9-5-3-6-10-20/h3-16,24H,1,17-19H2,2H3/q+1.
What are the key properties of [4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium?
[4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium has a molecular weight of 510.55 g/mol, XLogP of 6.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)sulfanylmethyl]-5-oxo-2-phenyl-3-phenylmethoxycarbonyl-1,3-oxazolidin-4-yl]methyl-methyl-methylidenephosphanium is sourced from PubChem (CID 91236266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).