4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate

C19H21O4S- — CID 86608347

IUPAC4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(C2CC(COCc3ccccc3)C2)c1
InChIInChI=1S/C19H22O4S/c1-14-7-8-19(24(20,21)22)18(9-14)17-10-16(11-17)13-23-12-15-5-3-2-4-6-15/h2-9,16-17H,10-13H2,1H3,(H,20,21,22)/p-1
InChIKeyZASMMRCQTLVYBP-UHFFFAOYSA-M
MW345.44 g/mol
LogP3.61
Rot. Bonds6

About 4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate

4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate (PubChem CID 86608347) has the molecular formula C19H21O4S- and a molecular weight of 345.44 g/mol. Its IUPAC name is 4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate.

Molecular Properties

Compound Name4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate
PubChem CID86608347
Molecular FormulaC19H21O4S-
Molecular Weight345.44 g/mol
Exact Mass345.12
IUPAC Name4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate
SMILESCc1ccc(S(=O)(=O)[O-])c(C2CC(COCc3ccccc3)C2)c1
InChIInChI=1S/C19H22O4S/c1-14-7-8-19(24(20,21)22)18(9-14)17-10-16(11-17)13-23-12-15-5-3-2-4-6-15/h2-9,16-17H,10-13H2,1H3,(H,20,21,22)/p-1
InChIKeyZASMMRCQTLVYBP-UHFFFAOYSA-M
XLogP3.61
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-4-(phenylmethoxymethyl)cyclopentane-1,2-diamine
CID 57481680
4-(phenylmethoxymethyl)cyclopentane-1,2-diol
CID 12717277
methyl 2-[(3S,5R)-1-benzyl-5-methylpyrrolidin-3-yl]-4-methylbenzenesulfonate
CID 118354888
[4-(phenylmethoxymethyl)cyclohexyl]methoxymethylbenzene
CID 100982245
(3-propan-2-yloxycyclobutyl)methoxymethylbenzene
CID 160749410
methyl 2-[3-(phenylmethoxymethyl)cyclobutyl]acetate
CID 59252300
4-methyl-2-(2-phenylmethoxyethyl)benzenesulfonic acid
CID 87200037
disodium;phenylmethoxymethylbenzene;sulfate
CID 70513406
3-(phenylmethoxymethyl)cyclobutan-1-one
CID 11819850
2-[3-(phenylmethoxymethyl)cyclobutyl]oxyacetic acid
CID 155437936
1-(4-methylphenyl)sulfonyl-2-(phenylmethoxymethyl)-2,5-dihydropyrrole
CID 101056779
(2R)-2-methyl-4-(phenylmethoxymethyl)cyclobutan-1-one
CID 130283628

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate?
The IUPAC name of 4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate (CID 86608347) is 4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate.
What is the SMILES notation for 4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate?
The canonical SMILES for 4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate is Cc1ccc(S(=O)(=O)[O-])c(C2CC(COCc3ccccc3)C2)c1.
What is the InChIKey of 4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate?
The InChIKey is ZASMMRCQTLVYBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H22O4S/c1-14-7-8-19(24(20,21)22)18(9-14)17-10-16(11-17)13-23-12-15-5-3-2-4-6-15/h2-9,16-17H,10-13H2,1H3,(H,20,21,22)/p-1.
What are the key properties of 4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate?
4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate has a molecular weight of 345.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(phenylmethoxymethyl)cyclobutyl]benzenesulfonate is sourced from PubChem (CID 86608347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).