formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid

C26H40O4S — CID 130237528

IUPACformaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
SMILESC=O.CCCCCc1c(CCCCC)c(S(=O)(=O)O)c2ccccc2c1CCCCC
InChIInChI=1S/C25H38O3S.CH2O/c1-4-7-10-15-20-21(16-11-8-5-2)23(18-12-9-6-3)25(29(26,27)28)24-19-14-13-17-22(20)24;1-2/h13-14,17,19H,4-12,15-16,18H2,1-3H3,(H,26,27,28);1H2
InChIKeyFQPGBOZWZJYEKZ-UHFFFAOYSA-N
MW448.67 g/mol
LogP7.10
Rot. Bonds13

About formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid

formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid (PubChem CID 130237528) has the molecular formula C26H40O4S and a molecular weight of 448.67 g/mol. Its IUPAC name is formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid.

Molecular Properties

Compound Nameformaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
PubChem CID130237528
Molecular FormulaC26H40O4S
Molecular Weight448.67 g/mol
Exact Mass448.26
IUPAC Nameformaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
SMILESC=O.CCCCCc1c(CCCCC)c(S(=O)(=O)O)c2ccccc2c1CCCCC
InChIInChI=1S/C25H38O3S.CH2O/c1-4-7-10-15-20-21(16-11-8-5-2)23(18-12-9-6-3)25(29(26,27)28)24-19-14-13-17-22(20)24;1-2/h13-14,17,19H,4-12,15-16,18H2,1-3H3,(H,26,27,28);1H2
InChIKeyFQPGBOZWZJYEKZ-UHFFFAOYSA-N
XLogP7.10
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.67
LogP ≤ 57.10
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
sodium;formaldehyde;2,3,4-tris-decylnaphthalene-1-sulfonate
CID 122612210
sodium;formaldehyde;2,3,4-trioctadecylnaphthalene-1-sulfonate
CID 122613029
2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid
CID 20574290
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid
CID 88513598
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
CID 130237556
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene
CID 88699384
barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)
CID 141384141
4-amino-3-decylnaphthalene-1,2-disulfonic acid
CID 163283825

Frequently Asked Questions

What is the IUPAC name of formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid?
The IUPAC name of formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid (CID 130237528) is formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid.
What is the SMILES notation for formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid?
The canonical SMILES for formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid is C=O.CCCCCc1c(CCCCC)c(S(=O)(=O)O)c2ccccc2c1CCCCC.
What is the InChIKey of formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid?
The InChIKey is FQPGBOZWZJYEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3S.CH2O/c1-4-7-10-15-20-21(16-11-8-5-2)23(18-12-9-6-3)25(29(26,27)28)24-19-14-13-17-22(20)24;1-2/h13-14,17,19H,4-12,15-16,18H2,1-3H3,(H,26,27,28);1H2.
What are the key properties of formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid?
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid has a molecular weight of 448.67 g/mol, XLogP of 7.10, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid is sourced from PubChem (CID 130237528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).