[(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate

C27H43F6NO9S3 — CID 11274143

IUPAC[(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H](COS(=O)(=O)C(F)(F)F)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H43F6NO9S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(35)25(43-46(40,41)27(31,32)33)23(20-42-45(38,39)26(28,29)30)34-44(36,37)22-18-16-21(2)17-19-22/h16-19,23-25,34-35H,3-15,20H2,1-2H3/t23-,24-,25-/m1/s1
InChIKeyHKLWRZJYWYNLCB-UBFVSLLYSA-N
MW735.83 g/mol
LogP6.20
Rot. Bonds23

About [(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate

[(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate (PubChem CID 11274143) has the molecular formula C27H43F6NO9S3 and a molecular weight of 735.83 g/mol. Its IUPAC name is [(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate
PubChem CID11274143
Molecular FormulaC27H43F6NO9S3
Molecular Weight735.83 g/mol
Exact Mass735.20
IUPAC Name[(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate
SMILESCCCCCCCCCCCCCC[C@@H](O)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H](COS(=O)(=O)C(F)(F)F)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H43F6NO9S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(35)25(43-46(40,41)27(31,32)33)23(20-42-45(38,39)26(28,29)30)34-44(36,37)22-18-16-21(2)17-19-22/h16-19,23-25,34-35H,3-15,20H2,1-2H3/t23-,24-,25-/m1/s1
InChIKeyHKLWRZJYWYNLCB-UBFVSLLYSA-N
XLogP6.20
TPSA153.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.83
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate with MolForge

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Related Compounds

1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
4-methyl-N-octan-3-ylbenzenesulfonamide
CID 11822147
ethyl (3R)-3-[(4-methylphenyl)sulfonylamino]decanoate
CID 11372115
[(2R)-2-hydroxydecyl] 4-methylbenzenesulfonate
CID 10019415
N-(1-chlorononan-2-yl)-4-methylbenzenesulfonamide
CID 25268981
4-methyl-N-(3-methyl-1-phenylnonan-4-yl)benzenesulfonamide
CID 171485855
4-methyl-N-[(2R)-2-[(4-methylphenyl)sulfonylamino]octyl]benzenesulfonamide
CID 101389381
3-(trifluoromethyl)nonyl 4-methylbenzenesulfonate
CID 19102388
[(1S)-1-methoxyheptyl] 4-methylbenzenesulfonate
CID 134880951
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide
CID 11420680
4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide
CID 11361692

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate?
The IUPAC name of [(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate (CID 11274143) is [(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate.
What is the SMILES notation for [(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate?
The canonical SMILES for [(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate is CCCCCCCCCCCCCC[C@@H](O)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H](COS(=O)(=O)C(F)(F)F)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate?
The InChIKey is HKLWRZJYWYNLCB-UBFVSLLYSA-N. The full InChI is InChI=1S/C27H43F6NO9S3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-24(35)25(43-46(40,41)27(31,32)33)23(20-42-45(38,39)26(28,29)30)34-44(36,37)22-18-16-21(2)17-19-22/h16-19,23-25,34-35H,3-15,20H2,1-2H3/t23-,24-,25-/m1/s1.
What are the key properties of [(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate?
[(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate has a molecular weight of 735.83 g/mol, XLogP of 6.20, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate is sourced from PubChem (CID 11274143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).