2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate

C17H22O5S — CID 174471295

IUPAC2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate
SMILESCOc1ccc(CS(=O)(=O)C2CCCC=C2CCOC=O)cc1
InChIInChI=1S/C17H22O5S/c1-21-16-8-6-14(7-9-16)12-23(19,20)17-5-3-2-4-15(17)10-11-22-13-18/h4,6-9,13,17H,2-3,5,10-12H2,1H3
InChIKeyJTRZPQAOKSUZRV-UHFFFAOYSA-N
MW338.42 g/mol
LogP2.65
Rot. Bonds8

About 2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate

2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate (PubChem CID 174471295) has the molecular formula C17H22O5S and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate.

Molecular Properties

Compound Name2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate
PubChem CID174471295
Molecular FormulaC17H22O5S
Molecular Weight338.42 g/mol
Exact Mass338.12
IUPAC Name2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate
SMILESCOc1ccc(CS(=O)(=O)C2CCCC=C2CCOC=O)cc1
InChIInChI=1S/C17H22O5S/c1-21-16-8-6-14(7-9-16)12-23(19,20)17-5-3-2-4-15(17)10-11-22-13-18/h4,6-9,13,17H,2-3,5,10-12H2,1H3
InChIKeyJTRZPQAOKSUZRV-UHFFFAOYSA-N
XLogP2.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-[[2-(2-formyloxyethyl)cyclohex-2-en-1-yl]-sulfinatoamino]benzene
CID 174471300
1-[[2-(2-formyloxyethyl)cyclohexen-1-yl]-sulfinatoamino]-4-methoxybenzene
CID 174471289
cycloheptane;(4-methoxyphenyl)methanol
CID 142801335
2-cyclopropyl-3-(4-methoxyphenyl)propanal
CID 83832511
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-1-(4-methoxyphenyl)methanesulfonamide
CID 16887679
1-(4-methoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]methanesulfonamide
CID 16890576
(4-methoxyphenyl)methanol
CID 7738
ethyl 6-[(4-methoxyphenyl)methylsulfanyl]cyclohexene-1-carboxylate
CID 22026134
(2R)-1-[(4-fluorophenyl)methylsulfonyl]-2-(4-methoxyphenyl)pyrrolidine
CID 32676827
[4-(4-methoxyphenyl)sulfonylphenyl]methanol
CID 70863002
1-(cyclohexen-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62078293

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate?
The IUPAC name of 2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate (CID 174471295) is 2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate.
What is the SMILES notation for 2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate?
The canonical SMILES for 2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate is COc1ccc(CS(=O)(=O)C2CCCC=C2CCOC=O)cc1.
What is the InChIKey of 2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate?
The InChIKey is JTRZPQAOKSUZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O5S/c1-21-16-8-6-14(7-9-16)12-23(19,20)17-5-3-2-4-15(17)10-11-22-13-18/h4,6-9,13,17H,2-3,5,10-12H2,1H3.
What are the key properties of 2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate?
2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate has a molecular weight of 338.42 g/mol, XLogP of 2.65, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-methoxyphenyl)methylsulfonyl]cyclohexen-1-yl]ethyl formate is sourced from PubChem (CID 174471295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).