[(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate

C14H18O3S — CID 125489720

IUPAC[(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate
SMILESCc1ccc(C2=CC[C@@H](OS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C14H18O3S/c1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)17-18(2,15)16/h3-7,14H,8-10H2,1-2H3/t14-/m1/s1
InChIKeyHURFLRZQRDYKDT-CQSZACIVSA-N
MW266.36 g/mol
LogP2.91
Rot. Bonds3

About [(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate

[(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate (PubChem CID 125489720) has the molecular formula C14H18O3S and a molecular weight of 266.36 g/mol. Its IUPAC name is [(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate.

Molecular Properties

Compound Name[(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate
PubChem CID125489720
Molecular FormulaC14H18O3S
Molecular Weight266.36 g/mol
Exact Mass266.10
IUPAC Name[(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate
SMILESCc1ccc(C2=CC[C@@H](OS(C)(=O)=O)CC2)cc1
InChIInChI=1S/C14H18O3S/c1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)17-18(2,15)16/h3-7,14H,8-10H2,1-2H3/t14-/m1/s1
InChIKeyHURFLRZQRDYKDT-CQSZACIVSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(3-nitro-4-pyridinyl)cyclohex-3-en-1-yl] methanesulfonate
CID 59226499
[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl] methanesulfonate
CID 124600614
(2-methylsulfonyloxycyclohexyl) 4-methylbenzenesulfonate
CID 139842126
2-methyl-6-(4-methylcyclohexen-1-yl)naphthalene
CID 20500094
[4-cyano-3-(4-methylphenyl)cyclohex-2-en-1-yl] methanesulfonate
CID 18325878
4-[2-(4-methylphenyl)pyrimidin-5-yl]cyclohex-3-en-1-amine
CID 154964689
1-[4-[[4-(but-3-enoxymethyl)cyclohexyl]oxymethyl]cyclohexen-1-yl]-4-methylbenzene
CID 88591312
1-methoxy-4-(4-methylcyclohexen-1-yl)benzene
CID 3765590
(5-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl) methanesulfonate
CID 19699385
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
cyclohexanol;cyclohexyl 4-methylbenzenesulfonate
CID 159499351
6-(4-chlorophenyl)-1-(4-methylphenyl)sulfonyl-2,3,4,7-tetrahydroazepin-3-ol
CID 175079388

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate?
The IUPAC name of [(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate (CID 125489720) is [(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate.
What is the SMILES notation for [(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate?
The canonical SMILES for [(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate is Cc1ccc(C2=CC[C@@H](OS(C)(=O)=O)CC2)cc1.
What is the InChIKey of [(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate?
The InChIKey is HURFLRZQRDYKDT-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18O3S/c1-11-3-5-12(6-4-11)13-7-9-14(10-8-13)17-18(2,15)16/h3-7,14H,8-10H2,1-2H3/t14-/m1/s1.
What are the key properties of [(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate?
[(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate has a molecular weight of 266.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-(4-methylphenyl)cyclohex-3-en-1-yl] methanesulfonate is sourced from PubChem (CID 125489720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).