(4-heptadecylphenyl) sulfite

C23H39O3S- — CID 66608817

IUPAC(4-heptadecylphenyl) sulfite
SMILESCCCCCCCCCCCCCCCCCc1ccc(OS(=O)[O-])cc1
InChIInChI=1S/C23H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20-23(21-19-22)26-27(24)25/h18-21H,2-17H2,1H3,(H,24,25)/p-1
InChIKeyAUUVHYJZGBNRKA-UHFFFAOYSA-M
MW395.63 g/mol
LogP7.27
Rot. Bonds18

About (4-heptadecylphenyl) sulfite

(4-heptadecylphenyl) sulfite (PubChem CID 66608817) has the molecular formula C23H39O3S- and a molecular weight of 395.63 g/mol. Its IUPAC name is (4-heptadecylphenyl) sulfite.

Molecular Properties

Compound Name(4-heptadecylphenyl) sulfite
PubChem CID66608817
Molecular FormulaC23H39O3S-
Molecular Weight395.63 g/mol
Exact Mass395.26
IUPAC Name(4-heptadecylphenyl) sulfite
SMILESCCCCCCCCCCCCCCCCCc1ccc(OS(=O)[O-])cc1
InChIInChI=1S/C23H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20-23(21-19-22)26-27(24)25/h18-21H,2-17H2,1H3,(H,24,25)/p-1
InChIKeyAUUVHYJZGBNRKA-UHFFFAOYSA-M
XLogP7.27
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.63
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-decylphenyl) sulfite
CID 57132497
lithium (4-dodecylphenyl) sulfite
CID 175083006
potassium;hydride;(4-pentadecylphenyl) sulfite
CID 174478368
(6-tridecylnaphthalen-2-yl) sulfite
CID 174869132
(4-octadecylphenyl) hydrogen sulfite
CID 66609171
(4-pentylphenyl) hydrogen sulfite
CID 57203177
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
sodium 4-octylbenzenesulfinate
CID 23714330
4-pentylbenzenesulfinate
CID 18761763
(4-octylphenoxy)-oxophosphanium
CID 123939155
sodium 4-pentylbenzenesulfinate
CID 23714332
sodium;hydrogen sulfite;4-nonylphenol
CID 174890195

Frequently Asked Questions

What is the IUPAC name of (4-heptadecylphenyl) sulfite?
The IUPAC name of (4-heptadecylphenyl) sulfite (CID 66608817) is (4-heptadecylphenyl) sulfite.
What is the SMILES notation for (4-heptadecylphenyl) sulfite?
The canonical SMILES for (4-heptadecylphenyl) sulfite is CCCCCCCCCCCCCCCCCc1ccc(OS(=O)[O-])cc1.
What is the InChIKey of (4-heptadecylphenyl) sulfite?
The InChIKey is AUUVHYJZGBNRKA-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H40O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-18-20-23(21-19-22)26-27(24)25/h18-21H,2-17H2,1H3,(H,24,25)/p-1.
What are the key properties of (4-heptadecylphenyl) sulfite?
(4-heptadecylphenyl) sulfite has a molecular weight of 395.63 g/mol, XLogP of 7.27, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptadecylphenyl) sulfite is sourced from PubChem (CID 66608817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).