methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate

C21H22O6S2 — CID 134900636

IUPACmethyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H22O6S2/c1-27-20(22)16-9-8-10-17(15-16)21(28(23,24)18-11-4-2-5-12-18)29(25,26)19-13-6-3-7-14-19/h2-8,10-14,16-17,21H,9,15H2,1H3/t16-,17-/m1/s1
InChIKeyFZXVUIAPBSUUNQ-IAGOWNOFSA-N
MW434.54 g/mol
LogP3.02
Rot. Bonds6

About methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate

methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate (PubChem CID 134900636) has the molecular formula C21H22O6S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate
PubChem CID134900636
Molecular FormulaC21H22O6S2
Molecular Weight434.54 g/mol
Exact Mass434.09
IUPAC Namemethyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CC=C[C@@H](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H22O6S2/c1-27-20(22)16-9-8-10-17(15-16)21(28(23,24)18-11-4-2-5-12-18)29(25,26)19-13-6-3-7-14-19/h2-8,10-14,16-17,21H,9,15H2,1H3/t16-,17-/m1/s1
InChIKeyFZXVUIAPBSUUNQ-IAGOWNOFSA-N
XLogP3.02
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 3,3-bis(phenylsulfonyl)propanoate
CID 279782
Ethyl 3,3-bis(benzenesulfonyl)propanoate
CID 279787
methyl (2S,3S)-4,4-bis(benzenesulfonyl)-4-fluoro-2-methyl-3-phenylbutanoate
CID 54577207
methyl (3R)-4,4-bis(benzenesulfonyl)-4-fluoro-3-methyl-2-methylidenebutanoate
CID 101966995
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoic acid
CID 135019281
(3R)-3-[bis(benzenesulfonyl)-fluoromethyl]hexanal
CID 135060793
4-[Bis(benzenesulfonyl)-fluoromethyl]hexan-2-one
CID 135070601
Cyclohexanone, 2-[2,2-bis(phenylsulfonyl)ethyl]-
CID 555540
4-Hexenoic acid, 2-(phenylsulfonyl)-, methyl ester, (E)-
CID 5371576
Methyl 2-(benzenesulfonyl)hept-6-enoate
CID 10924011
methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
CID 10616427
(2R)-4,4-bis(benzenesulfonyl)-2-propan-2-ylbutanal
CID 11703900

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate (CID 134900636) is methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CC=C[C@@H](C(S(=O)(=O)c2ccccc2)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is FZXVUIAPBSUUNQ-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H22O6S2/c1-27-20(22)16-9-8-10-17(15-16)21(28(23,24)18-11-4-2-5-12-18)29(25,26)19-13-6-3-7-14-19/h2-8,10-14,16-17,21H,9,15H2,1H3/t16-,17-/m1/s1.
What are the key properties of methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate?
methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 434.54 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-5-[bis(benzenesulfonyl)methyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134900636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).