4-phenylmethoxyindole-1-sulfinate

C15H12NO3S- — CID 23517350

IUPAC4-phenylmethoxyindole-1-sulfinate
SMILESO=S([O-])n1ccc2c(OCc3ccccc3)cccc21
InChIInChI=1S/C15H13NO3S/c17-20(18)16-10-9-13-14(16)7-4-8-15(13)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,17,18)/p-1
InChIKeyZLHXNIVYWWYTDN-UHFFFAOYSA-M
MW286.33 g/mol
LogP2.86
Rot. Bonds4

About 4-phenylmethoxyindole-1-sulfinate

4-phenylmethoxyindole-1-sulfinate (PubChem CID 23517350) has the molecular formula C15H12NO3S- and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-phenylmethoxyindole-1-sulfinate.

Molecular Properties

Compound Name4-phenylmethoxyindole-1-sulfinate
PubChem CID23517350
Molecular FormulaC15H12NO3S-
Molecular Weight286.33 g/mol
Exact Mass286.05
IUPAC Name4-phenylmethoxyindole-1-sulfinate
SMILESO=S([O-])n1ccc2c(OCc3ccccc3)cccc21
InChIInChI=1S/C15H13NO3S/c17-20(18)16-10-9-13-14(16)7-4-8-15(13)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,17,18)/p-1
InChIKeyZLHXNIVYWWYTDN-UHFFFAOYSA-M
XLogP2.86
TPSA54.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-4-phenylmethoxyindole
CID 59096925
1-ethyl-4-phenylmethoxyindole
CID 24776902
1-(1-phenylethyl)-4-phenylmethoxyindole
CID 84571178
CID 59096793
CID 59096793
1-(cyclopropylmethyl)-4-phenylmethoxyindole
CID 69006016
1-(4-bromophenyl)-2-(4-phenylmethoxyindol-1-yl)ethanone
CID 84571777
1-(4-methylphenyl)-2-(4-phenylmethoxyindol-1-yl)ethanone
CID 84571772
1-(2-naphthalen-1-yloxyethyl)-4-phenylmethoxyindole
CID 84571556
propyl 2-(4-phenylmethoxyindol-1-yl)propanoate
CID 84573134
N,N-dimethyl-3-(4-phenylmethoxyindol-1-yl)propan-1-amine
CID 84571792
3-methylbutyl 2-(4-phenylmethoxyindol-1-yl)acetate
CID 84573126
1-methyl-4-phenylmethoxyindazole
CID 143030970

Frequently Asked Questions

What is the IUPAC name of 4-phenylmethoxyindole-1-sulfinate?
The IUPAC name of 4-phenylmethoxyindole-1-sulfinate (CID 23517350) is 4-phenylmethoxyindole-1-sulfinate.
What is the SMILES notation for 4-phenylmethoxyindole-1-sulfinate?
The canonical SMILES for 4-phenylmethoxyindole-1-sulfinate is O=S([O-])n1ccc2c(OCc3ccccc3)cccc21.
What is the InChIKey of 4-phenylmethoxyindole-1-sulfinate?
The InChIKey is ZLHXNIVYWWYTDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13NO3S/c17-20(18)16-10-9-13-14(16)7-4-8-15(13)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,17,18)/p-1.
What are the key properties of 4-phenylmethoxyindole-1-sulfinate?
4-phenylmethoxyindole-1-sulfinate has a molecular weight of 286.33 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxyindole-1-sulfinate is sourced from PubChem (CID 23517350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).