[(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury

C22H33ClHgO3S — CID 134901813

IUPAC[(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury
SMILESC/C(=C\CS(=O)(=O)Cc1ccccc1)CC[C@H]1C(C)(C)[C@@H]([Hg]Cl)CC[C@]1(C)O
InChIInChI=1S/C22H33O3S.ClH.Hg/c1-18(11-12-20-21(2,3)14-8-15-22(20,4)23)13-16-26(24,25)17-19-9-6-5-7-10-19;;/h5-7,9-10,13-14,20,23H,8,11-12,15-17H2,1-4H3;1H;/q;;+1/p-1/b18-13+;;/t20-,22-;;/m0../s1
InChIKeyUDRGWCVBBUGGQP-QRSXUSPWSA-M
MW613.61 g/mol
LogP5.54
Rot. Bonds8

About [(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury

[(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury (PubChem CID 134901813) has the molecular formula C22H33ClHgO3S and a molecular weight of 613.61 g/mol. Its IUPAC name is [(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury.

Molecular Properties

Compound Name[(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury
PubChem CID134901813
Molecular FormulaC22H33ClHgO3S
Molecular Weight613.61 g/mol
Exact Mass614.15
IUPAC Name[(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury
SMILESC/C(=C\CS(=O)(=O)Cc1ccccc1)CC[C@H]1C(C)(C)[C@@H]([Hg]Cl)CC[C@]1(C)O
InChIInChI=1S/C22H33O3S.ClH.Hg/c1-18(11-12-20-21(2,3)14-8-15-22(20,4)23)13-16-26(24,25)17-19-9-6-5-7-10-19;;/h5-7,9-10,13-14,20,23H,8,11-12,15-17H2,1-4H3;1H;/q;;+1/p-1/b18-13+;;/t20-,22-;;/m0../s1
InChIKeyUDRGWCVBBUGGQP-QRSXUSPWSA-M
XLogP5.54
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.61
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury?
The IUPAC name of [(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury (CID 134901813) is [(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury.
What is the SMILES notation for [(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury?
The canonical SMILES for [(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury is C/C(=C\CS(=O)(=O)Cc1ccccc1)CC[C@H]1C(C)(C)[C@@H]([Hg]Cl)CC[C@]1(C)O.
What is the InChIKey of [(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury?
The InChIKey is UDRGWCVBBUGGQP-QRSXUSPWSA-M. The full InChI is InChI=1S/C22H33O3S.ClH.Hg/c1-18(11-12-20-21(2,3)14-8-15-22(20,4)23)13-16-26(24,25)17-19-9-6-5-7-10-19;;/h5-7,9-10,13-14,20,23H,8,11-12,15-17H2,1-4H3;1H;/q;;+1/p-1/b18-13+;;/t20-,22-;;/m0../s1.
What are the key properties of [(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury?
[(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury has a molecular weight of 613.61 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,4S)-3-[(E)-5-benzylsulfonyl-3-methylpent-3-enyl]-4-hydroxy-2,2,4-trimethylcyclohexyl]-chloromercury is sourced from PubChem (CID 134901813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).