butyl (4-phenylphenoxy) sulfite

C16H18O4S — CID 88811072

IUPACbutyl (4-phenylphenoxy) sulfite
SMILESCCCCOS(=O)OOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H18O4S/c1-2-3-13-18-21(17)20-19-16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3
InChIKeyQXNCSUJBINIMEG-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.06
Rot. Bonds8

About butyl (4-phenylphenoxy) sulfite

butyl (4-phenylphenoxy) sulfite (PubChem CID 88811072) has the molecular formula C16H18O4S and a molecular weight of 306.38 g/mol. Its IUPAC name is butyl (4-phenylphenoxy) sulfite.

Molecular Properties

Compound Namebutyl (4-phenylphenoxy) sulfite
PubChem CID88811072
Molecular FormulaC16H18O4S
Molecular Weight306.38 g/mol
Exact Mass306.09
IUPAC Namebutyl (4-phenylphenoxy) sulfite
SMILESCCCCOS(=O)OOc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C16H18O4S/c1-2-3-13-18-21(17)20-19-16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3
InChIKeyQXNCSUJBINIMEG-UHFFFAOYSA-N
XLogP4.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl (4-phenylphenoxy) sulfite?
The IUPAC name of butyl (4-phenylphenoxy) sulfite (CID 88811072) is butyl (4-phenylphenoxy) sulfite.
What is the SMILES notation for butyl (4-phenylphenoxy) sulfite?
The canonical SMILES for butyl (4-phenylphenoxy) sulfite is CCCCOS(=O)OOc1ccc(-c2ccccc2)cc1.
What is the InChIKey of butyl (4-phenylphenoxy) sulfite?
The InChIKey is QXNCSUJBINIMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S/c1-2-3-13-18-21(17)20-19-16-11-9-15(10-12-16)14-7-5-4-6-8-14/h4-12H,2-3,13H2,1H3.
What are the key properties of butyl (4-phenylphenoxy) sulfite?
butyl (4-phenylphenoxy) sulfite has a molecular weight of 306.38 g/mol, XLogP of 4.06, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4-phenylphenoxy) sulfite is sourced from PubChem (CID 88811072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).