6-octoxynaphthalene-2-sulfinate

C18H23O3S- — CID 57010538

IUPAC6-octoxynaphthalene-2-sulfinate
SMILESCCCCCCCCOc1ccc2cc(S(=O)[O-])ccc2c1
InChIInChI=1S/C18H24O3S/c1-2-3-4-5-6-7-12-21-17-10-8-16-14-18(22(19)20)11-9-15(16)13-17/h8-11,13-14H,2-7,12H2,1H3,(H,19,20)/p-1
InChIKeyFOYOSJQRHTZNIA-UHFFFAOYSA-M
MW319.45 g/mol
LogP4.82
Rot. Bonds9

About 6-octoxynaphthalene-2-sulfinate

6-octoxynaphthalene-2-sulfinate (PubChem CID 57010538) has the molecular formula C18H23O3S- and a molecular weight of 319.45 g/mol. Its IUPAC name is 6-octoxynaphthalene-2-sulfinate.

Molecular Properties

Compound Name6-octoxynaphthalene-2-sulfinate
PubChem CID57010538
Molecular FormulaC18H23O3S-
Molecular Weight319.45 g/mol
Exact Mass319.14
IUPAC Name6-octoxynaphthalene-2-sulfinate
SMILESCCCCCCCCOc1ccc2cc(S(=O)[O-])ccc2c1
InChIInChI=1S/C18H24O3S/c1-2-3-4-5-6-7-12-21-17-10-8-16-14-18(22(19)20)11-9-15(16)13-17/h8-11,13-14H,2-7,12H2,1H3,(H,19,20)/p-1
InChIKeyFOYOSJQRHTZNIA-UHFFFAOYSA-M
XLogP4.82
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.82
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

1-dodecoxy-4-[(S)-methylsulfinyl]benzene
CID 98141576
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
2-octoxy-6-[2-(6-octoxynaphthalen-2-yl)ethynyl]naphthalene
CID 102591581
6-pentoxynaphthalene-2-sulfonyl chloride
CID 25158139
4-pentoxybenzenesulfinamide
CID 22709300
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2-heptoxy-6-[2-(4-methoxyphenyl)ethynyl]naphthalene
CID 19912629
2,6-bis[2-(4-heptoxyphenyl)ethynyl]naphthalene
CID 58721178
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460

Frequently Asked Questions

What is the IUPAC name of 6-octoxynaphthalene-2-sulfinate?
The IUPAC name of 6-octoxynaphthalene-2-sulfinate (CID 57010538) is 6-octoxynaphthalene-2-sulfinate.
What is the SMILES notation for 6-octoxynaphthalene-2-sulfinate?
The canonical SMILES for 6-octoxynaphthalene-2-sulfinate is CCCCCCCCOc1ccc2cc(S(=O)[O-])ccc2c1.
What is the InChIKey of 6-octoxynaphthalene-2-sulfinate?
The InChIKey is FOYOSJQRHTZNIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H24O3S/c1-2-3-4-5-6-7-12-21-17-10-8-16-14-18(22(19)20)11-9-15(16)13-17/h8-11,13-14H,2-7,12H2,1H3,(H,19,20)/p-1.
What are the key properties of 6-octoxynaphthalene-2-sulfinate?
6-octoxynaphthalene-2-sulfinate has a molecular weight of 319.45 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octoxynaphthalene-2-sulfinate is sourced from PubChem (CID 57010538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).