ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate

C10H17BrO4S — CID 134891161

IUPACethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)CBr)CCCCC1
InChIInChI=1S/C10H17BrO4S/c1-2-15-9(12)10(16(13,14)8-11)6-4-3-5-7-10/h2-8H2,1H3
InChIKeyXMKPIMQNAAWALF-UHFFFAOYSA-N
MW313.21 g/mol
LogP2.02
Rot. Bonds4

About ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate

ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate (PubChem CID 134891161) has the molecular formula C10H17BrO4S and a molecular weight of 313.21 g/mol. Its IUPAC name is ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate
PubChem CID134891161
Molecular FormulaC10H17BrO4S
Molecular Weight313.21 g/mol
Exact Mass312.00
IUPAC Nameethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)CBr)CCCCC1
InChIInChI=1S/C10H17BrO4S/c1-2-15-9(12)10(16(13,14)8-11)6-4-3-5-7-10/h2-8H2,1H3
InChIKeyXMKPIMQNAAWALF-UHFFFAOYSA-N
XLogP2.02
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5,5,6,6-Tetrafluoro-6-methylsulfonylhexyl) cyclohexanecarboxylate
CID 58260932
(2,2-Difluoro-2-methylsulfonylethyl) cyclohexanecarboxylate
CID 59360509
Ethyl 1-(chloromethylsulfonyl)cyclohexane-1-carboxylate
CID 134891173
Methyl 1-(methylsulfonylmethyl)cyclohexane-1-carboxylate
CID 58928089
4-(Cyclohexanecarbonyloxy)butane-1-sulfonate
CID 59360374
3-(Cyclohexanecarbonyloxy)propane-1-sulfonate
CID 59360380
CID 60113388
CID 60113388
Methyl 1-[(1-methoxy-2-methylpropan-2-yl)sulfonylmethyl]cyclohexane-1-carboxylate
CID 70331265
2-Methoxysulfonylethyl cyclohexanecarboxylate
CID 88981060
4-Methylsulfonylbutyl 2-ethylhexanoate
CID 89770841
Ethyl 1-methylsulfonyl-4-oxocyclohexane-1-carboxylate
CID 124141943
Hexyl 3-(tribromomethylsulfonyl)cyclohexane-1-carboxylate
CID 145731288

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate (CID 134891161) is ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate is CCOC(=O)C1(S(=O)(=O)CBr)CCCCC1.
What is the InChIKey of ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate?
The InChIKey is XMKPIMQNAAWALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BrO4S/c1-2-15-9(12)10(16(13,14)8-11)6-4-3-5-7-10/h2-8H2,1H3.
What are the key properties of ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate?
ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate has a molecular weight of 313.21 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(bromomethylsulfonyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 134891161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).