2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde

C23H34O4S — CID 130237556

IUPAC2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
SMILESC=O.CCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCC
InChIInChI=1S/C22H32O3S.CH2O/c1-3-5-7-9-13-18-17-19-14-11-12-16-21(19)22(26(23,24)25)20(18)15-10-8-6-4-2;1-2/h11-12,14,16-17H,3-10,13,15H2,1-2H3,(H,23,24,25);1H2
InChIKeyIOGPHPCXJIFUJP-UHFFFAOYSA-N
MW406.59 g/mol
LogP6.15
Rot. Bonds11

About 2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde

2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde (PubChem CID 130237556) has the molecular formula C23H34O4S and a molecular weight of 406.59 g/mol. Its IUPAC name is 2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde.

Molecular Properties

Compound Name2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
PubChem CID130237556
Molecular FormulaC23H34O4S
Molecular Weight406.59 g/mol
Exact Mass406.22
IUPAC Name2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde
SMILESC=O.CCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCC
InChIInChI=1S/C22H32O3S.CH2O/c1-3-5-7-9-13-18-17-19-14-11-12-16-21(19)22(26(23,24)25)20(18)15-10-8-6-4-2;1-2/h11-12,14,16-17H,3-10,13,15H2,1-2H3,(H,23,24,25);1H2
InChIKeyIOGPHPCXJIFUJP-UHFFFAOYSA-N
XLogP6.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.59
LogP ≤ 56.15
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

calcium;2,3-di(nonyl)naphthalene-1-sulfonic acid;hydride
CID 173226904
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
2,3-di(nonyl)naphthalene-1-sulfonic acid;N-ethylethanamine
CID 173222195
CID 87740772
CID 87740772
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
3-octylnaphthalene-1,2-disulfonic acid
CID 18944571
2,3-di(nonyl)naphthalene-1-sulfonic acid;2-methylpentane-1,1-diamine
CID 87528492
lithium 2,3-di(undecyl)naphthalene-1-sulfonate
CID 139620660
2,3-di(nonyl)naphthalene-1-sulfonamide
CID 163976161
azane;2,3-bis(10-methylundecyl)naphthalene-1-sulfonic acid
CID 138400443
dicalcium;tetrakis(2,3-di(nonyl)naphthalene-1-sulfonate)
CID 139618669
sodium 2,3-di(heptadecyl)naphthalene-1-sulfonate
CID 122612411

Frequently Asked Questions

What is the IUPAC name of 2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde?
The IUPAC name of 2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde (CID 130237556) is 2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde.
What is the SMILES notation for 2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde?
The canonical SMILES for 2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde is C=O.CCCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCCC.
What is the InChIKey of 2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde?
The InChIKey is IOGPHPCXJIFUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O3S.CH2O/c1-3-5-7-9-13-18-17-19-14-11-12-16-21(19)22(26(23,24)25)20(18)15-10-8-6-4-2;1-2/h11-12,14,16-17H,3-10,13,15H2,1-2H3,(H,23,24,25);1H2.
What are the key properties of 2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde?
2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde has a molecular weight of 406.59 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihexylnaphthalene-1-sulfonic acid;formaldehyde is sourced from PubChem (CID 130237556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).