(6-tridecylnaphthalen-2-yl) sulfite

C23H33O3S- — CID 174869132

IUPAC(6-tridecylnaphthalen-2-yl) sulfite
SMILESCCCCCCCCCCCCCc1ccc2cc(OS(=O)[O-])ccc2c1
InChIInChI=1S/C23H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-15-22-19-23(26-27(24)25)17-16-21(22)18-20/h14-19H,2-13H2,1H3,(H,24,25)/p-1
InChIKeyPDEJEQJRPQAVPI-UHFFFAOYSA-M
MW389.58 g/mol
LogP6.87
Rot. Bonds14

About (6-tridecylnaphthalen-2-yl) sulfite

(6-tridecylnaphthalen-2-yl) sulfite (PubChem CID 174869132) has the molecular formula C23H33O3S- and a molecular weight of 389.58 g/mol. Its IUPAC name is (6-tridecylnaphthalen-2-yl) sulfite.

Molecular Properties

Compound Name(6-tridecylnaphthalen-2-yl) sulfite
PubChem CID174869132
Molecular FormulaC23H33O3S-
Molecular Weight389.58 g/mol
Exact Mass389.22
IUPAC Name(6-tridecylnaphthalen-2-yl) sulfite
SMILESCCCCCCCCCCCCCc1ccc2cc(OS(=O)[O-])ccc2c1
InChIInChI=1S/C23H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-15-22-19-23(26-27(24)25)17-16-21(22)18-20/h14-19H,2-13H2,1H3,(H,24,25)/p-1
InChIKeyPDEJEQJRPQAVPI-UHFFFAOYSA-M
XLogP6.87
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 56.87
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
(4-heptadecylphenyl) sulfite
CID 66608817
lithium (4-dodecylphenyl) sulfite
CID 175083006
potassium;hydride;(4-pentadecylphenyl) sulfite
CID 174478368
(6-octylnaphthalen-2-yl) acetate
CID 23026286
2-octylanthracene
CID 23131226
ethane;2-hexylnaphthalene
CID 142191207
(4-octadecylphenyl) hydrogen sulfite
CID 66609171
6-tridecylnaphthalene-2-sulfonic acid
CID 101315100
7,20-dipentylhexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1(14),2,4(9),5,7,10,12,15,17(22),18,20,23,25-tridecaene
CID 58411397
(4-pentylphenyl) hydrogen sulfite
CID 57203177
2-butyl-6-propylnaphthalene
CID 58232616

Frequently Asked Questions

What is the IUPAC name of (6-tridecylnaphthalen-2-yl) sulfite?
The IUPAC name of (6-tridecylnaphthalen-2-yl) sulfite (CID 174869132) is (6-tridecylnaphthalen-2-yl) sulfite.
What is the SMILES notation for (6-tridecylnaphthalen-2-yl) sulfite?
The canonical SMILES for (6-tridecylnaphthalen-2-yl) sulfite is CCCCCCCCCCCCCc1ccc2cc(OS(=O)[O-])ccc2c1.
What is the InChIKey of (6-tridecylnaphthalen-2-yl) sulfite?
The InChIKey is PDEJEQJRPQAVPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H34O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-14-15-22-19-23(26-27(24)25)17-16-21(22)18-20/h14-19H,2-13H2,1H3,(H,24,25)/p-1.
What are the key properties of (6-tridecylnaphthalen-2-yl) sulfite?
(6-tridecylnaphthalen-2-yl) sulfite has a molecular weight of 389.58 g/mol, XLogP of 6.87, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-tridecylnaphthalen-2-yl) sulfite is sourced from PubChem (CID 174869132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).