2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid

C15H18O2S — CID 57481919

IUPAC2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid
SMILESCc1cc(C)c2c(C)c(C)c(C)c(S(=O)O)c2c1
InChIInChI=1S/C15H18O2S/c1-8-6-9(2)14-11(4)10(3)12(5)15(18(16)17)13(14)7-8/h6-7H,1-5H3,(H,16,17)
InChIKeyOFPDWFWMUOYWCB-UHFFFAOYSA-N
MW262.37 g/mol
LogP3.96
Rot. Bonds1

About 2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid

2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid (PubChem CID 57481919) has the molecular formula C15H18O2S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid.

Molecular Properties

Compound Name2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid
PubChem CID57481919
Molecular FormulaC15H18O2S
Molecular Weight262.37 g/mol
Exact Mass262.10
IUPAC Name2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid
SMILESCc1cc(C)c2c(C)c(C)c(C)c(S(=O)O)c2c1
InChIInChI=1S/C15H18O2S/c1-8-6-9(2)14-11(4)10(3)12(5)15(18(16)17)13(14)7-8/h6-7H,1-5H3,(H,16,17)
InChIKeyOFPDWFWMUOYWCB-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2,4,6,8-pentamethylnaphthalene
CID 59866689
3,4,5,7-tetramethylnaphthalen-1-ol
CID 91028901
1,3,5-trimethyl-2-[(R)-methylsulfinyl]benzene
CID 14433886
1,2,3,4,5,6,8,9-octamethylpyrene
CID 59510094
1,3,5-trimethyl-2-(sulfinoiminomethyl)benzene
CID 175764526
(2,3,5,6-tetramethylphenyl) hydrogen sulfite
CID 174619085
bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate
CID 20626083
5,7-dimethylnaphthalen-1-ol
CID 599056
1,3,5,10-tetramethylanthracene
CID 163863681
trihydroxy-(2,4,6-trimethylphenyl)phosphanium
CID 67570561
2-(4-bromophenyl)-5,7-dimethyl-3-[(R)-methylsulfinyl]-1-benzofuran
CID 139073449
ethyl (R)-2,4,6-trimethylbenzenesulfinate
CID 175883354

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid?
The IUPAC name of 2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid (CID 57481919) is 2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid.
What is the SMILES notation for 2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid?
The canonical SMILES for 2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid is Cc1cc(C)c2c(C)c(C)c(C)c(S(=O)O)c2c1.
What is the InChIKey of 2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid?
The InChIKey is OFPDWFWMUOYWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2S/c1-8-6-9(2)14-11(4)10(3)12(5)15(18(16)17)13(14)7-8/h6-7H,1-5H3,(H,16,17).
What are the key properties of 2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid?
2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid has a molecular weight of 262.37 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,7-pentamethylnaphthalene-1-sulfinic acid is sourced from PubChem (CID 57481919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).