(3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate

C16H20O4S — CID 90277547

IUPAC(3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate
SMILESCC(COc1ccc2ccccc2c1)C(C)OS(C)(=O)=O
InChIInChI=1S/C16H20O4S/c1-12(13(2)20-21(3,17)18)11-19-16-9-8-14-6-4-5-7-15(14)10-16/h4-10,12-13H,11H2,1-3H3
InChIKeyXXNOZVHFNYVBRY-UHFFFAOYSA-N
MW308.40 g/mol
LogP3.22
Rot. Bonds6

About (3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate

(3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate (PubChem CID 90277547) has the molecular formula C16H20O4S and a molecular weight of 308.40 g/mol. Its IUPAC name is (3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate.

Molecular Properties

Compound Name(3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate
PubChem CID90277547
Molecular FormulaC16H20O4S
Molecular Weight308.40 g/mol
Exact Mass308.11
IUPAC Name(3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate
SMILESCC(COc1ccc2ccccc2c1)C(C)OS(C)(=O)=O
InChIInChI=1S/C16H20O4S/c1-12(13(2)20-21(3,17)18)11-19-16-9-8-14-6-4-5-7-15(14)10-16/h4-10,12-13H,11H2,1-3H3
InChIKeyXXNOZVHFNYVBRY-UHFFFAOYSA-N
XLogP3.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 7129
CID 7129
CID 16582
CID 16582
CID 123080
CID 123080
CID 82664
CID 82664
CID 92995
CID 92995
CID 25017611
CID 25017611
CID 79627
CID 79627
CID 243587
CID 243587
CID 2760173
CID 2760173
CID 4641693
CID 4641693
CID 15689008
CID 15689008
CID 2237929
CID 2237929

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate?
The IUPAC name of (3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate (CID 90277547) is (3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate.
What is the SMILES notation for (3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate?
The canonical SMILES for (3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate is CC(COc1ccc2ccccc2c1)C(C)OS(C)(=O)=O.
What is the InChIKey of (3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate?
The InChIKey is XXNOZVHFNYVBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4S/c1-12(13(2)20-21(3,17)18)11-19-16-9-8-14-6-4-5-7-15(14)10-16/h4-10,12-13H,11H2,1-3H3.
What are the key properties of (3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate?
(3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate has a molecular weight of 308.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-naphthalen-2-yloxybutan-2-yl) methanesulfonate is sourced from PubChem (CID 90277547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).