methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate

C14H17NO6S — CID 141192018

IUPACmethyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO6S/c1-21-14(16)12-4-2-3-5-13(12)22(19,20)11-8-6-10(7-9-11)15(17)18/h6-9,12-13H,2-5H2,1H3
InChIKeyLDQJGBXNOKXHGA-UHFFFAOYSA-N
MW327.36 g/mol
LogP2.10
Rot. Bonds4

About methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate

methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate (PubChem CID 141192018) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate
PubChem CID141192018
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Namemethyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H17NO6S/c1-21-14(16)12-4-2-3-5-13(12)22(19,20)11-8-6-10(7-9-11)15(17)18/h6-9,12-13H,2-5H2,1H3
InChIKeyLDQJGBXNOKXHGA-UHFFFAOYSA-N
XLogP2.10
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 52.10
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

4-(4-Nitrophenyl)sulfonyl-4-phenylbutan-2-one
CID 2851677
2-[(4-Nitrophenyl)sulfonyl]cyclopentanecarboxylic acid
CID 2927151
Methyl 4-[4-[difluoro-(4-nitrophenyl)methyl]phenyl]sulfonyl-3-phenylbutanoate
CID 69978784
trans-fluoro (1R,2S)-2-ethenyl-1-(4-nitrophenyl)sulfonylcyclopropane-1-carboxylate
CID 137422036
Tert-butyl 3-[5-nitro-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 153017395
Ethyl 2-(benzenesulfonyl)-2-(4-nitrophenyl)acetate
CID 11057204
Ethyl 2-(benzenesulfonyl)-2-methylsulfanyl-2-(4-nitrophenyl)acetate
CID 11825409
1-[6-[(4-Nitrophenyl)sulfonylmethyl]cyclohexen-1-yl]ethanone
CID 12997226
4-(4-Nitrophenyl)sulfonyl-3a,4,7,7a-tetrahydro-2-benzofuran-1,3-dione
CID 85823175
Ethyl 2-acetyl-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 132518258
Methyl 2-cyano-4-(4-nitrophenyl)sulfanyl-4-phenylbutanoate
CID 134846684
methyl (2S,3S)-3-(4-nitrophenyl)-1,1-dioxothiane-2-carboxylate
CID 135058012

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate (CID 141192018) is methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate is COC(=O)C1CCCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate?
The InChIKey is LDQJGBXNOKXHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6S/c1-21-14(16)12-4-2-3-5-13(12)22(19,20)11-8-6-10(7-9-11)15(17)18/h6-9,12-13H,2-5H2,1H3.
What are the key properties of methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate?
methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate has a molecular weight of 327.36 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitrophenyl)sulfonylcyclohexane-1-carboxylate is sourced from PubChem (CID 141192018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).