[(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene

C18H26O3S — CID 134979360

IUPAC[(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene
SMILESCCCCCC1=C[C@H](OC)[C@H](S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H26O3S/c1-3-4-6-9-15-12-13-18(17(14-15)21-2)22(19,20)16-10-7-5-8-11-16/h5,7-8,10-11,14,17-18H,3-4,6,9,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyNVDXAAKWSNLNCZ-ZWKOTPCHSA-N
MW322.47 g/mol
LogP4.14
Rot. Bonds7

About [(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene

[(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene (PubChem CID 134979360) has the molecular formula C18H26O3S and a molecular weight of 322.47 g/mol. Its IUPAC name is [(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene.

Molecular Properties

Compound Name[(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene
PubChem CID134979360
Molecular FormulaC18H26O3S
Molecular Weight322.47 g/mol
Exact Mass322.16
IUPAC Name[(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene
SMILESCCCCCC1=C[C@H](OC)[C@H](S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H26O3S/c1-3-4-6-9-15-12-13-18(17(14-15)21-2)22(19,20)16-10-7-5-8-11-16/h5,7-8,10-11,14,17-18H,3-4,6,9,12-13H2,1-2H3/t17-,18+/m0/s1
InChIKeyNVDXAAKWSNLNCZ-ZWKOTPCHSA-N
XLogP4.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Octoxyethylsulfonylbenzene
CID 44377556
1-[2-(Cyclohexen-1-ylmethoxy)-3-methylbut-2-enyl]sulfonyl-4-methylbenzene
CID 13842671
2-[6,6-Bis(benzenesulfonyl)hexyl]-3-ethenyloxirane
CID 134880432
[(1E,3E,7E)-9-methoxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-1,3,7-trien-5-yl]sulfonylbenzene
CID 88747706
(3R)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-ol
CID 138659556
[(3S)-1-[(2S,5R)-5-[2-(benzenesulfonyl)ethyl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl]oxy-triethylsilane
CID 141676408
(5E,6Z)-5-[1-(4-fluorophenyl)sulfonyl-2-methoxypropylidene]-2-methylsulfonyl-6-prop-2-enylidenecyclohexa-1,3-diene
CID 141913248
[(3S,6R)-3-methoxy-6-propan-2-ylcyclohexen-1-yl]sulfonylbenzene
CID 9971699
[(3S,6S)-6-ethyl-3-methoxycyclohexen-1-yl]sulfonylbenzene
CID 10356327
[(3S,6S)-3-methoxy-6-methylcyclohexen-1-yl]sulfonylbenzene
CID 11777707
[(E,3R)-4-[(S)-(4-methylphenyl)sulfinyl]-1-phenylnon-4-en-3-yl] methanesulfonate
CID 10526844
(2S,6Z,8S)-4,4-bis(benzenesulfonyl)-8-ethyl-2-hexyl-2,3,5,8-tetrahydrooxocine
CID 10918168

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene?
The IUPAC name of [(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene (CID 134979360) is [(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene.
What is the SMILES notation for [(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene?
The canonical SMILES for [(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene is CCCCCC1=C[C@H](OC)[C@H](S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of [(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene?
The InChIKey is NVDXAAKWSNLNCZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H26O3S/c1-3-4-6-9-15-12-13-18(17(14-15)21-2)22(19,20)16-10-7-5-8-11-16/h5,7-8,10-11,14,17-18H,3-4,6,9,12-13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of [(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene?
[(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene has a molecular weight of 322.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-methoxy-4-pentylcyclohex-3-en-1-yl]sulfonylbenzene is sourced from PubChem (CID 134979360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).