2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid

C18H30O7S2 — CID 87509607

IUPAC2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid
SMILESCC1(C)[C@H](COCc2ccccc2)C[C@@H]1CCOS(C)(=O)=O.CS(=O)(=O)O
InChIInChI=1S/C17H26O4S.CH4O3S/c1-17(2)15(9-10-21-22(3,18)19)11-16(17)13-20-12-14-7-5-4-6-8-14;1-5(2,3)4/h4-8,15-16H,9-13H2,1-3H3;1H3,(H,2,3,4)/t15-,16-;/m0./s1
InChIKeyUCARCAZXIWMANY-MOGJOVFKSA-N
MW422.57 g/mol
LogP2.74
Rot. Bonds8

About 2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid

2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid (PubChem CID 87509607) has the molecular formula C18H30O7S2 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid.

Molecular Properties

Compound Name2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid
PubChem CID87509607
Molecular FormulaC18H30O7S2
Molecular Weight422.57 g/mol
Exact Mass422.14
IUPAC Name2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid
SMILESCC1(C)[C@H](COCc2ccccc2)C[C@@H]1CCOS(C)(=O)=O.CS(=O)(=O)O
InChIInChI=1S/C17H26O4S.CH4O3S/c1-17(2)15(9-10-21-22(3,18)19)11-16(17)13-20-12-14-7-5-4-6-8-14;1-5(2,3)4/h4-8,15-16H,9-13H2,1-3H3;1H3,(H,2,3,4)/t15-,16-;/m0./s1
InChIKeyUCARCAZXIWMANY-MOGJOVFKSA-N
XLogP2.74
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid?
The IUPAC name of 2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid (CID 87509607) is 2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid.
What is the SMILES notation for 2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid?
The canonical SMILES for 2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid is CC1(C)[C@H](COCc2ccccc2)C[C@@H]1CCOS(C)(=O)=O.CS(=O)(=O)O.
What is the InChIKey of 2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid?
The InChIKey is UCARCAZXIWMANY-MOGJOVFKSA-N. The full InChI is InChI=1S/C17H26O4S.CH4O3S/c1-17(2)15(9-10-21-22(3,18)19)11-16(17)13-20-12-14-7-5-4-6-8-14;1-5(2,3)4/h4-8,15-16H,9-13H2,1-3H3;1H3,(H,2,3,4)/t15-,16-;/m0./s1.
What are the key properties of 2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid?
2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid has a molecular weight of 422.57 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-2,2-dimethyl-3-(phenylmethoxymethyl)cyclobutyl]ethyl methanesulfonate;methanesulfonic acid is sourced from PubChem (CID 87509607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).