6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate

C14H15O3S- — CID 167206496

IUPAC6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate
SMILESCOc1ccccc1C1=CC(S(=O)[O-])=CCCC1
InChIInChI=1S/C14H16O3S/c1-17-14-9-5-4-8-13(14)11-6-2-3-7-12(10-11)18(15)16/h4-5,7-10H,2-3,6H2,1H3,(H,15,16)/p-1
InChIKeyQOWXKNQJYUJENQ-UHFFFAOYSA-M
MW263.34 g/mol
LogP3.03
Rot. Bonds3

About 6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate

6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate (PubChem CID 167206496) has the molecular formula C14H15O3S- and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate.

Molecular Properties

Compound Name6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate
PubChem CID167206496
Molecular FormulaC14H15O3S-
Molecular Weight263.34 g/mol
Exact Mass263.07
IUPAC Name6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate
SMILESCOc1ccccc1C1=CC(S(=O)[O-])=CCCC1
InChIInChI=1S/C14H16O3S/c1-17-14-9-5-4-8-13(14)11-6-2-3-7-12(10-11)18(15)16/h4-5,7-10H,2-3,6H2,1H3,(H,15,16)/p-1
InChIKeyQOWXKNQJYUJENQ-UHFFFAOYSA-M
XLogP3.03
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate?
The IUPAC name of 6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate (CID 167206496) is 6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate.
What is the SMILES notation for 6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate?
The canonical SMILES for 6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate is COc1ccccc1C1=CC(S(=O)[O-])=CCCC1.
What is the InChIKey of 6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate?
The InChIKey is QOWXKNQJYUJENQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H16O3S/c1-17-14-9-5-4-8-13(14)11-6-2-3-7-12(10-11)18(15)16/h4-5,7-10H,2-3,6H2,1H3,(H,15,16)/p-1.
What are the key properties of 6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate?
6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate has a molecular weight of 263.34 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)cyclohepta-1,6-diene-1-sulfinate is sourced from PubChem (CID 167206496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).