methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate

C15H18O4S — CID 10565740

IUPACmethyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(S(=O)c2ccccc2)=C[C@@H]1OC
InChIInChI=1S/C15H18O4S/c1-18-14-10-12(8-9-13(14)15(16)19-2)20(17)11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3/t13-,14+,20?/m1/s1
InChIKeyDFGVOPASFXHEKH-NTCUHZHNSA-N
MW294.37 g/mol
LogP2.28
Rot. Bonds4

About methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate

methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate (PubChem CID 10565740) has the molecular formula C15H18O4S and a molecular weight of 294.37 g/mol. Its IUPAC name is methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate
PubChem CID10565740
Molecular FormulaC15H18O4S
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Namemethyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@H]1CCC(S(=O)c2ccccc2)=C[C@@H]1OC
InChIInChI=1S/C15H18O4S/c1-18-14-10-12(8-9-13(14)15(16)19-2)20(17)11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3/t13-,14+,20?/m1/s1
InChIKeyDFGVOPASFXHEKH-NTCUHZHNSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 4-(phenylsulfanyl)-3-cyclohexene-1-carboxylate
CID 12308502
methyl (1R,2R)-4-(benzenesulfonyl)-2-methylcyclohex-3-ene-1-carboxylate
CID 13897753
Methyl 4-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897758
Methyl 3-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 13897759
Methyl 3-(benzenesulfonyl)-2-ethenyloxane-3-carboxylate
CID 15437502
Ethyl 2-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
CID 15618217
methyl (1S,5S)-5-(benzenesulfonyl)cyclohex-3-ene-1-carboxylate
CID 101686029
ethyl (3S,4S)-5-(benzenesulfinyl)-3-hydroxy-4-methylpentanoate
CID 102331846
Dimethyl 2-[2-(benzenesulfinyl)propan-2-yl]propanedioate
CID 134879937
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-4-methoxy-6-methylcyclohexa-2,4-dien-1-yl]acetate
CID 134886532
(2S)-2-[(2S)-5-(benzenesulfonyl)-4-oxopentan-2-yl]-2H-furan-5-one
CID 135013584
Ethyl (z)-3-acetoxy-3-tosylpent-4-enoate
CID 146020935

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate (CID 10565740) is methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate is COC(=O)[C@@H]1CCC(S(=O)c2ccccc2)=C[C@@H]1OC.
What is the InChIKey of methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate?
The InChIKey is DFGVOPASFXHEKH-NTCUHZHNSA-N. The full InChI is InChI=1S/C15H18O4S/c1-18-14-10-12(8-9-13(14)15(16)19-2)20(17)11-6-4-3-5-7-11/h3-7,10,13-14H,8-9H2,1-2H3/t13-,14+,20?/m1/s1.
What are the key properties of methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate?
methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate has a molecular weight of 294.37 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R)-4-(benzenesulfinyl)-2-methoxycyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10565740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).