cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol

C22H26O5S — CID 11269651

IUPACcycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2C(O)C2CCCCCC2)OCO3)cc1
InChIInChI=1S/C22H26O5S/c1-28(24,25)17-10-8-15(9-11-17)18-12-20-21(27-14-26-20)13-19(18)22(23)16-6-4-2-3-5-7-16/h8-13,16,22-23H,2-7,14H2,1H3
InChIKeyLVCVFUJFJJQTES-UHFFFAOYSA-N
MW402.51 g/mol
LogP4.49
Rot. Bonds4

About cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol

cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol (PubChem CID 11269651) has the molecular formula C22H26O5S and a molecular weight of 402.51 g/mol. Its IUPAC name is cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol.

Molecular Properties

Compound Namecycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol
PubChem CID11269651
Molecular FormulaC22H26O5S
Molecular Weight402.51 g/mol
Exact Mass402.15
IUPAC Namecycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol
SMILESCS(=O)(=O)c1ccc(-c2cc3c(cc2C(O)C2CCCCCC2)OCO3)cc1
InChIInChI=1S/C22H26O5S/c1-28(24,25)17-10-8-15(9-11-17)18-12-20-21(27-14-26-20)13-19(18)22(23)16-6-4-2-3-5-7-16/h8-13,16,22-23H,2-7,14H2,1H3
InChIKeyLVCVFUJFJJQTES-UHFFFAOYSA-N
XLogP4.49
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(cyclohexylmethyl)-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
CID 10270631
(3-methoxyphenyl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol
CID 10179894
cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 177352286
cyclopentyl-(4-methylsulfonylphenyl)methanol
CID 115840633
1,3-benzodioxol-5-yl(cycloheptyl)methanol
CID 82929316
(4-methylpiperazin-1-yl)-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanone
CID 11338606
5-[(4-fluorophenyl)methyl]-6-(4-methylsulfonylphenyl)-1,3-benzodioxole
CID 11315114
[3-(1,3-benzodioxol-5-yl)-1-(hydroxymethyl)-4-(4-methylsulfonylphenyl)cyclopent-3-en-1-yl]methanol
CID 10763628
2-amino-1-(6-methylsulfonyl-1,3-benzodioxol-5-yl)ethanol
CID 117401516
(1R,2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyclopentylethanol
CID 171271354
1-cycloheptyl-N-methyl-1-(4-methylsulfonylphenyl)methanamine
CID 105027698
(7-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethanol
CID 63896143

Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol?
The IUPAC name of cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol (CID 11269651) is cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol.
What is the SMILES notation for cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol?
The canonical SMILES for cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol is CS(=O)(=O)c1ccc(-c2cc3c(cc2C(O)C2CCCCCC2)OCO3)cc1.
What is the InChIKey of cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol?
The InChIKey is LVCVFUJFJJQTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5S/c1-28(24,25)17-10-8-15(9-11-17)18-12-20-21(27-14-26-20)13-19(18)22(23)16-6-4-2-3-5-7-16/h8-13,16,22-23H,2-7,14H2,1H3.
What are the key properties of cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol?
cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol has a molecular weight of 402.51 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[6-(4-methylsulfonylphenyl)-1,3-benzodioxol-5-yl]methanol is sourced from PubChem (CID 11269651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).