2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid

C29H46O4S — CID 20574290

IUPAC2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCc1c(OC)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCCC
InChIInChI=1S/C29H46O4S/c1-4-6-8-10-12-14-16-20-24-25-21-18-19-23-27(25)29(34(30,31)32)28(33-3)26(24)22-17-15-13-11-9-7-5-2/h18-19,21,23H,4-17,20,22H2,1-3H3,(H,30,31,32)
InChIKeyRLUODFCHBSGRIG-UHFFFAOYSA-N
MW490.75 g/mol
LogP8.68
Rot. Bonds18

About 2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid

2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid (PubChem CID 20574290) has the molecular formula C29H46O4S and a molecular weight of 490.75 g/mol. Its IUPAC name is 2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid
PubChem CID20574290
Molecular FormulaC29H46O4S
Molecular Weight490.75 g/mol
Exact Mass490.31
IUPAC Name2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid
SMILESCCCCCCCCCc1c(OC)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCCC
InChIInChI=1S/C29H46O4S/c1-4-6-8-10-12-14-16-20-24-25-21-18-19-23-27(25)29(34(30,31)32)28(33-3)26(24)22-17-15-13-11-9-7-5-2/h18-19,21,23H,4-17,20,22H2,1-3H3,(H,30,31,32)
InChIKeyRLUODFCHBSGRIG-UHFFFAOYSA-N
XLogP8.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.75
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
CID 150689827
2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927
4-hexylnaphthalene-1,2,3-trisulfonic acid
CID 18944600
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
CID 130237528
3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene
CID 88699384
4-amino-3-decylnaphthalene-1,2-disulfonic acid
CID 163283825
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid
CID 88513598
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)
CID 141384141
3,4-dihexylnaphthalene-2-sulfonic acid
CID 101319395
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
sodium;formaldehyde;2,3,4-tris-decylnaphthalene-1-sulfonate
CID 122612210

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid?
The IUPAC name of 2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid (CID 20574290) is 2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid.
What is the SMILES notation for 2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid?
The canonical SMILES for 2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid is CCCCCCCCCc1c(OC)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCCC.
What is the InChIKey of 2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid?
The InChIKey is RLUODFCHBSGRIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O4S/c1-4-6-8-10-12-14-16-20-24-25-21-18-19-23-27(25)29(34(30,31)32)28(33-3)26(24)22-17-15-13-11-9-7-5-2/h18-19,21,23H,4-17,20,22H2,1-3H3,(H,30,31,32).
What are the key properties of 2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid?
2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid has a molecular weight of 490.75 g/mol, XLogP of 8.68, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid is sourced from PubChem (CID 20574290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).