2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene

C18H28O4S — CID 102356651

IUPAC2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene
SMILESCOCC1(COC)C[C@H](CCS(=O)(=O)c2ccccc2)[C@@H](C)C1
InChIInChI=1S/C18H28O4S/c1-15-11-18(13-21-2,14-22-3)12-16(15)9-10-23(19,20)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyHXGXQGJBGVCPIA-HOTGVXAUSA-N
MW340.48 g/mol
LogP3.18
Rot. Bonds8

About 2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene

2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene (PubChem CID 102356651) has the molecular formula C18H28O4S and a molecular weight of 340.48 g/mol. Its IUPAC name is 2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene.

Molecular Properties

Compound Name2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene
PubChem CID102356651
Molecular FormulaC18H28O4S
Molecular Weight340.48 g/mol
Exact Mass340.17
IUPAC Name2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene
SMILESCOCC1(COC)C[C@H](CCS(=O)(=O)c2ccccc2)[C@@H](C)C1
InChIInChI=1S/C18H28O4S/c1-15-11-18(13-21-2,14-22-3)12-16(15)9-10-23(19,20)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyHXGXQGJBGVCPIA-HOTGVXAUSA-N
XLogP3.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene?
The IUPAC name of 2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene (CID 102356651) is 2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene.
What is the SMILES notation for 2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene?
The canonical SMILES for 2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene is COCC1(COC)C[C@H](CCS(=O)(=O)c2ccccc2)[C@@H](C)C1.
What is the InChIKey of 2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene?
The InChIKey is HXGXQGJBGVCPIA-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H28O4S/c1-15-11-18(13-21-2,14-22-3)12-16(15)9-10-23(19,20)17-7-5-4-6-8-17/h4-8,15-16H,9-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene?
2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene has a molecular weight of 340.48 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2S)-4,4-bis(methoxymethyl)-2-methylcyclopentyl]ethylsulfonylbenzene is sourced from PubChem (CID 102356651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).