3-(3,4-dihydronaphthalen-2-yl)propyl sulfate

C13H15O4S- — CID 20793784

IUPAC3-(3,4-dihydronaphthalen-2-yl)propyl sulfate
SMILESO=S(=O)([O-])OCCCC1=Cc2ccccc2CC1
InChIInChI=1S/C13H16O4S/c14-18(15,16)17-9-3-4-11-7-8-12-5-1-2-6-13(12)10-11/h1-2,5-6,10H,3-4,7-9H2,(H,14,15,16)/p-1
InChIKeyURWFEHRIDXFRAL-UHFFFAOYSA-M
MW267.33 g/mol
LogP2.27
Rot. Bonds5

About 3-(3,4-dihydronaphthalen-2-yl)propyl sulfate

3-(3,4-dihydronaphthalen-2-yl)propyl sulfate (PubChem CID 20793784) has the molecular formula C13H15O4S- and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-(3,4-dihydronaphthalen-2-yl)propyl sulfate.

Molecular Properties

Compound Name3-(3,4-dihydronaphthalen-2-yl)propyl sulfate
PubChem CID20793784
Molecular FormulaC13H15O4S-
Molecular Weight267.33 g/mol
Exact Mass267.07
IUPAC Name3-(3,4-dihydronaphthalen-2-yl)propyl sulfate
SMILESO=S(=O)([O-])OCCCC1=Cc2ccccc2CC1
InChIInChI=1S/C13H16O4S/c14-18(15,16)17-9-3-4-11-7-8-12-5-1-2-6-13(12)10-11/h1-2,5-6,10H,3-4,7-9H2,(H,14,15,16)/p-1
InChIKeyURWFEHRIDXFRAL-UHFFFAOYSA-M
XLogP2.27
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydronaphthalen-2-yl)propyl sulfate?
The IUPAC name of 3-(3,4-dihydronaphthalen-2-yl)propyl sulfate (CID 20793784) is 3-(3,4-dihydronaphthalen-2-yl)propyl sulfate.
What is the SMILES notation for 3-(3,4-dihydronaphthalen-2-yl)propyl sulfate?
The canonical SMILES for 3-(3,4-dihydronaphthalen-2-yl)propyl sulfate is O=S(=O)([O-])OCCCC1=Cc2ccccc2CC1.
What is the InChIKey of 3-(3,4-dihydronaphthalen-2-yl)propyl sulfate?
The InChIKey is URWFEHRIDXFRAL-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H16O4S/c14-18(15,16)17-9-3-4-11-7-8-12-5-1-2-6-13(12)10-11/h1-2,5-6,10H,3-4,7-9H2,(H,14,15,16)/p-1.
What are the key properties of 3-(3,4-dihydronaphthalen-2-yl)propyl sulfate?
3-(3,4-dihydronaphthalen-2-yl)propyl sulfate has a molecular weight of 267.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydronaphthalen-2-yl)propyl sulfate is sourced from PubChem (CID 20793784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).