(4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate

C15H11ClFNO6S — CID 167962329

IUPAC(4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate
SMILESCc1ccc(COC(=O)c2ccc(S(=O)(=O)F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClFNO6S/c1-9-2-3-10(6-13(9)18(20)21)8-24-15(19)11-4-5-14(12(16)7-11)25(17,22)23/h2-7H,8H2,1H3
InChIKeyXRWBEJVZTFJMBN-UHFFFAOYSA-N
MW387.77 g/mol
LogP3.57
Rot. Bonds5

About (4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate

(4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate (PubChem CID 167962329) has the molecular formula C15H11ClFNO6S and a molecular weight of 387.77 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate
PubChem CID167962329
Molecular FormulaC15H11ClFNO6S
Molecular Weight387.77 g/mol
Exact Mass387.00
IUPAC Name(4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate
SMILESCc1ccc(COC(=O)c2ccc(S(=O)(=O)F)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H11ClFNO6S/c1-9-2-3-10(6-13(9)18(20)21)8-24-15(19)11-4-5-14(12(16)7-11)25(17,22)23/h2-7H,8H2,1H3
InChIKeyXRWBEJVZTFJMBN-UHFFFAOYSA-N
XLogP3.57
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.77
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl)methyl 4-methyl-3-nitrobenzoate
CID 2628635
(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate
CID 957055
butane;ethane;ethyl 4-methyl-3-nitrobenzoate
CID 144857600
(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
CID 41423522
(4-tert-butylphenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 7273528
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 955457
(4-methyl-3-nitrophenyl)methyl methanesulfonate
CID 20800288
(2,4-dichlorophenyl)methyl 4-methylsulfonyl-3-nitrobenzoate
CID 2078973
(4-methylphenyl)methyl 4-amino-3-nitrobenzoate
CID 7569723
(4-methylphenyl)methyl 4-(dimethylamino)-3-nitrobenzoate
CID 7261733
(4-benzoylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 1262494
(4-phenylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 18280819

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate?
The IUPAC name of (4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate (CID 167962329) is (4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate.
What is the SMILES notation for (4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate?
The canonical SMILES for (4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate is Cc1ccc(COC(=O)c2ccc(S(=O)(=O)F)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate?
The InChIKey is XRWBEJVZTFJMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFNO6S/c1-9-2-3-10(6-13(9)18(20)21)8-24-15(19)11-4-5-14(12(16)7-11)25(17,22)23/h2-7H,8H2,1H3.
What are the key properties of (4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate?
(4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate has a molecular weight of 387.77 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-3-nitrophenyl)methyl 3-chloro-4-fluorosulfonylbenzoate is sourced from PubChem (CID 167962329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).