cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate

C12H12ClNO6S — CID 65373170

IUPACcyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OC2CCC2)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO6S/c1-7-10(12(15)20-8-3-2-4-8)5-9(21(13,18)19)6-11(7)14(16)17/h5-6,8H,2-4H2,1H3
InChIKeyHLMPBKCOWHHRDZ-UHFFFAOYSA-N
MW333.75 g/mol
LogP2.54
Rot. Bonds4

About cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate

cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate (PubChem CID 65373170) has the molecular formula C12H12ClNO6S and a molecular weight of 333.75 g/mol. Its IUPAC name is cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Namecyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate
PubChem CID65373170
Molecular FormulaC12H12ClNO6S
Molecular Weight333.75 g/mol
Exact Mass333.01
IUPAC Namecyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OC2CCC2)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12ClNO6S/c1-7-10(12(15)20-8-3-2-4-8)5-9(21(13,18)19)6-11(7)14(16)17/h5-6,8H,2-4H2,1H3
InChIKeyHLMPBKCOWHHRDZ-UHFFFAOYSA-N
XLogP2.54
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate?
The IUPAC name of cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate (CID 65373170) is cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate.
What is the SMILES notation for cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate?
The canonical SMILES for cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate is Cc1c(C(=O)OC2CCC2)cc(S(=O)(=O)Cl)cc1[N+](=O)[O-].
What is the InChIKey of cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate?
The InChIKey is HLMPBKCOWHHRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO6S/c1-7-10(12(15)20-8-3-2-4-8)5-9(21(13,18)19)6-11(7)14(16)17/h5-6,8H,2-4H2,1H3.
What are the key properties of cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate?
cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate has a molecular weight of 333.75 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 5-chlorosulfonyl-2-methyl-3-nitrobenzoate is sourced from PubChem (CID 65373170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).