[(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate

C35H34N2O11S3 — CID 99653459

IUPAC[(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate
SMILESCC1(C)O[C@H]([C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C(SCc2ccccc2)SCc2ccccc2)O1
InChIInChI=1S/C35H34N2O11S3/c1-35(2)46-31(32(47-35)34(49-22-24-9-5-3-6-10-24)50-23-25-11-7-4-8-12-25)30(21-45-33(38)26-13-15-27(16-14-26)36(39)40)48-51(43,44)29-19-17-28(18-20-29)37(41)42/h3-20,30-32,34H,21-23H2,1-2H3/t30-,31-,32-/m1/s1
InChIKeyJFSLVGVNRPCWBQ-XWHIBYANSA-N
MW754.86 g/mol
LogP7.15
Rot. Bonds16

About [(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate

[(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate (PubChem CID 99653459) has the molecular formula C35H34N2O11S3 and a molecular weight of 754.86 g/mol. Its IUPAC name is [(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate
PubChem CID99653459
Molecular FormulaC35H34N2O11S3
Molecular Weight754.86 g/mol
Exact Mass754.13
IUPAC Name[(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate
SMILESCC1(C)O[C@H]([C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C(SCc2ccccc2)SCc2ccccc2)O1
InChIInChI=1S/C35H34N2O11S3/c1-35(2)46-31(32(47-35)34(49-22-24-9-5-3-6-10-24)50-23-25-11-7-4-8-12-25)30(21-45-33(38)26-13-15-27(16-14-26)36(39)40)48-51(43,44)29-19-17-28(18-20-29)37(41)42/h3-20,30-32,34H,21-23H2,1-2H3/t30-,31-,32-/m1/s1
InChIKeyJFSLVGVNRPCWBQ-XWHIBYANSA-N
XLogP7.15
TPSA174.41 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500754.86
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate with MolForge

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Related Compounds

(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
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[(S)-[(4R,5R)-2,2-dimethyl-5-[(1S)-1-phenylmethoxypent-4-enyl]-1,3-dioxolan-4-yl]-phenylmethyl] 4-nitrobenzoate
CID 24767032
benzenesulfonyl 4-nitrobenzoate
CID 11197556
4-[[(2R)-2-(4-nitrophenyl)sulfonyloxy-3-phenylpropanoyl]amino]benzoic acid
CID 175117731
[(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate
CID 118288346
[(2R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enyl] 4-nitrobenzoate
CID 11110440
[(1R)-1-[(4S,5S)-5-[(1R)-1-benzoyloxybut-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl] benzoate
CID 14504024
ethyl (2R)-2-(4-nitrophenyl)sulfonyloxyheptanoate
CID 15720928
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
[(2R)-2-formyloxy-2-[(4S,5R)-5-[2-(4-methoxyphenyl)-2-oxoethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl] benzoate
CID 71501514
2-ethylhexyl 4-nitrobenzoate
CID 591313

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate?
The IUPAC name of [(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate (CID 99653459) is [(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate.
What is the SMILES notation for [(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate?
The canonical SMILES for [(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate is CC1(C)O[C@H]([C@@H](COC(=O)c2ccc([N+](=O)[O-])cc2)OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C(SCc2ccccc2)SCc2ccccc2)O1.
What is the InChIKey of [(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate?
The InChIKey is JFSLVGVNRPCWBQ-XWHIBYANSA-N. The full InChI is InChI=1S/C35H34N2O11S3/c1-35(2)46-31(32(47-35)34(49-22-24-9-5-3-6-10-24)50-23-25-11-7-4-8-12-25)30(21-45-33(38)26-13-15-27(16-14-26)36(39)40)48-51(43,44)29-19-17-28(18-20-29)37(41)42/h3-20,30-32,34H,21-23H2,1-2H3/t30-,31-,32-/m1/s1.
What are the key properties of [(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate?
[(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate has a molecular weight of 754.86 g/mol, XLogP of 7.15, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(4S,5R)-5-[bis(benzylsulfanyl)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-nitrophenyl)sulfonyloxyethyl] 4-nitrobenzoate is sourced from PubChem (CID 99653459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).