cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate

C16H18BrNO4S — CID 134955694

IUPACcis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C#N)C[C@@]1(Br)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18BrNO4S/c1-14(2,3)22-13(19)15(10-18)9-16(15,17)11-23(20,21)12-7-5-4-6-8-12/h4-8H,9,11H2,1-3H3/t15-,16+/m0/s1
InChIKeyKVZCEUWBTJLREQ-JKSUJKDBSA-N
MW400.29 g/mol
LogP2.85
Rot. Bonds4

About cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate

cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate (PubChem CID 134955694) has the molecular formula C16H18BrNO4S and a molecular weight of 400.29 g/mol. Its IUPAC name is cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate
PubChem CID134955694
Molecular FormulaC16H18BrNO4S
Molecular Weight400.29 g/mol
Exact Mass399.01
IUPAC Namecis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@]1(C#N)C[C@@]1(Br)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18BrNO4S/c1-14(2,3)22-13(19)15(10-18)9-16(15,17)11-23(20,21)12-7-5-4-6-8-12/h4-8H,9,11H2,1-3H3/t15-,16+/m0/s1
InChIKeyKVZCEUWBTJLREQ-JKSUJKDBSA-N
XLogP2.85
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-1-cyano-2-fluorocyclopropane-1-carboxylate
CID 134955507
cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-chloro-1-cyanocyclopropane-1-carboxylate
CID 134955583
Ethyl 4-(benzenesulfonyl)-4-cyano-3,3-dimethylbutanoate
CID 11130669
cis-ethyl (1R,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate
CID 99998943
trans-ethyl (1S,2S)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate
CID 99998946
trans-ethyl (1R,2R)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate
CID 99998949
cis-ethyl (1S,2R)-2-(benzenesulfonyl)-1-cyanocyclopropane-1-carboxylate
CID 99998952
2-Benzenesulfonyl-1-cyano-cyclopropanecarboxylic acid ethyl ester
CID 102568959
ethyl (2S)-4-(benzenesulfonyl)-2-cyano-2-methylbutanoate
CID 177516104

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate (CID 134955694) is cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@@]1(C#N)C[C@@]1(Br)CS(=O)(=O)c1ccccc1.
What is the InChIKey of cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate?
The InChIKey is KVZCEUWBTJLREQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H18BrNO4S/c1-14(2,3)22-13(19)15(10-18)9-16(15,17)11-23(20,21)12-7-5-4-6-8-12/h4-8H,9,11H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate?
cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate has a molecular weight of 400.29 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1S,2S)-2-(benzenesulfonylmethyl)-2-bromo-1-cyanocyclopropane-1-carboxylate is sourced from PubChem (CID 134955694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).