methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate

C16H18O4S — CID 134886565

IUPACmethyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
SMILESCOC(=O)C([C@H]1C=CC=C[C@H]1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-12-8-6-7-11-14(12)15(16(17)20-2)21(18,19)13-9-4-3-5-10-13/h3-12,14-15H,1-2H3/t12-,14+,15?/m1/s1
InChIKeyUFORICFVNGFOHC-JEIKQXNFSA-N
MW306.38 g/mol
LogP2.38
Rot. Bonds4

About methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate

methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate (PubChem CID 134886565) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
PubChem CID134886565
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namemethyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate
SMILESCOC(=O)C([C@H]1C=CC=C[C@H]1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H18O4S/c1-12-8-6-7-11-14(12)15(16(17)20-2)21(18,19)13-9-4-3-5-10-13/h3-12,14-15H,1-2H3/t12-,14+,15?/m1/s1
InChIKeyUFORICFVNGFOHC-JEIKQXNFSA-N
XLogP2.38
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate?
The IUPAC name of methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate (CID 134886565) is methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate is COC(=O)C([C@H]1C=CC=C[C@H]1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate?
The InChIKey is UFORICFVNGFOHC-JEIKQXNFSA-N. The full InChI is InChI=1S/C16H18O4S/c1-12-8-6-7-11-14(12)15(16(17)20-2)21(18,19)13-9-4-3-5-10-13/h3-12,14-15H,1-2H3/t12-,14+,15?/m1/s1.
What are the key properties of methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate?
methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate has a molecular weight of 306.38 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-2-[(1S,6R)-6-methylcyclohexa-2,4-dien-1-yl]acetate is sourced from PubChem (CID 134886565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).