[(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate

C18H16Cl2F2N2O10S2 — CID 58032057

IUPAC[(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](CC[C@H](OS(C)(=O)=O)c1cc([N+](=O)[O-])c(Cl)cc1F)c1cc([N+](=O)[O-])c(Cl)cc1F
InChIInChI=1S/C18H16Cl2F2N2O10S2/c1-35(29,30)33-17(9-5-15(23(25)26)11(19)7-13(9)21)3-4-18(34-36(2,31)32)10-6-16(24(27)28)12(20)8-14(10)22/h5-8,17-18H,3-4H2,1-2H3/t17-,18-/m0/s1
InChIKeyCZWTYSISLJZVBX-ROUUACIJSA-N
MW593.37 g/mol
LogP4.60
Rot. Bonds11

About [(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate

[(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate (PubChem CID 58032057) has the molecular formula C18H16Cl2F2N2O10S2 and a molecular weight of 593.37 g/mol. Its IUPAC name is [(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate.

Molecular Properties

Compound Name[(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate
PubChem CID58032057
Molecular FormulaC18H16Cl2F2N2O10S2
Molecular Weight593.37 g/mol
Exact Mass591.96
IUPAC Name[(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate
SMILESCS(=O)(=O)O[C@@H](CC[C@H](OS(C)(=O)=O)c1cc([N+](=O)[O-])c(Cl)cc1F)c1cc([N+](=O)[O-])c(Cl)cc1F
InChIInChI=1S/C18H16Cl2F2N2O10S2/c1-35(29,30)33-17(9-5-15(23(25)26)11(19)7-13(9)21)3-4-18(34-36(2,31)32)10-6-16(24(27)28)12(20)8-14(10)22/h5-8,17-18H,3-4H2,1-2H3/t17-,18-/m0/s1
InChIKeyCZWTYSISLJZVBX-ROUUACIJSA-N
XLogP4.60
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(5S)-2,5-bis(4-chloro-2-fluoro-5-nitrophenyl)hexane-1,6-disulfonic acid
CID 123207486
1-chloro-5-(5-chloro-2-fluoro-4-nitrophenyl)sulfanyl-4-fluoro-2-nitrobenzene
CID 175114073
(4-chloro-2-fluoro-5-nitrophenyl) ethyl carbonate
CID 154694360
2-(5-fluoro-2-nitrophenyl)-2-methylsulfonyloxyacetic acid
CID 150841110
[acetyloxy-(2,4-dichloro-5-nitrophenyl)methyl] acetate
CID 102066979
methyl 5-chloro-2-fluoro-4-nitrobenzoate
CID 167314058
(4-fluoro-3-nitrophenyl) methanesulfonate
CID 134128564
4-chloro-N-(1,3-dihydroxypropan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 81042974
4-chloro-2,5-difluoroaniline;1-chloro-2,5-difluoro-4-nitrobenzene;ethanol
CID 158430373
1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
CID 118850656
1-(bromomethyl)-2-chloro-4-fluoro-5-nitrobenzene
CID 117062601
(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate?
The IUPAC name of [(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate (CID 58032057) is [(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate.
What is the SMILES notation for [(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate?
The canonical SMILES for [(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate is CS(=O)(=O)O[C@@H](CC[C@H](OS(C)(=O)=O)c1cc([N+](=O)[O-])c(Cl)cc1F)c1cc([N+](=O)[O-])c(Cl)cc1F.
What is the InChIKey of [(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate?
The InChIKey is CZWTYSISLJZVBX-ROUUACIJSA-N. The full InChI is InChI=1S/C18H16Cl2F2N2O10S2/c1-35(29,30)33-17(9-5-15(23(25)26)11(19)7-13(9)21)3-4-18(34-36(2,31)32)10-6-16(24(27)28)12(20)8-14(10)22/h5-8,17-18H,3-4H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of [(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate?
[(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate has a molecular weight of 593.37 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-1,4-bis(4-chloro-2-fluoro-5-nitrophenyl)-4-methylsulfonyloxybutyl] methanesulfonate is sourced from PubChem (CID 58032057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).