3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene

C54H68O8S2 — CID 88699384

IUPAC3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene
SMILESCCCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCC.c1ccc(COCc2ccccc2)cc1.c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C26H40O6S2.2C14H14O/c1-3-5-7-9-11-13-17-21-22-18-15-16-20-24(22)26(34(30,31)32)25(33(27,28)29)23(21)19-14-12-10-8-6-4-2;2*1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h15-16,18,20H,3-14,17,19H2,1-2H3,(H,27,28,29)(H,30,31,32);2*1-10H,11-12H2
InChIKeyUSZOGKGMRZGBJV-UHFFFAOYSA-N
MW909.26 g/mol
LogP13.95
Rot. Bonds24

About 3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene

3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene (PubChem CID 88699384) has the molecular formula C54H68O8S2 and a molecular weight of 909.26 g/mol. Its IUPAC name is 3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene.

Molecular Properties

Compound Name3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene
PubChem CID88699384
Molecular FormulaC54H68O8S2
Molecular Weight909.26 g/mol
Exact Mass908.44
IUPAC Name3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene
SMILESCCCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCC.c1ccc(COCc2ccccc2)cc1.c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C26H40O6S2.2C14H14O/c1-3-5-7-9-11-13-17-21-22-18-15-16-20-24(22)26(34(30,31)32)25(33(27,28)29)23(21)19-14-12-10-8-6-4-2;2*1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h15-16,18,20H,3-14,17,19H2,1-2H3,(H,27,28,29)(H,30,31,32);2*1-10H,11-12H2
InChIKeyUSZOGKGMRZGBJV-UHFFFAOYSA-N
XLogP13.95
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.26
LogP ≤ 513.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-hexylnaphthalene-1,2,3-trisulfonic acid
CID 18944600
2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
CID 150689827
2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid
CID 88513598
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
CID 130237528
4-amino-3-decylnaphthalene-1,2-disulfonic acid
CID 163283825
2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid
CID 20574290
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
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
2,4-dibutyl-6-(5-phenylpentyl)-5-sulfobenzene-1,3-dicarboxylic acid
CID 150996195

Frequently Asked Questions

What is the IUPAC name of 3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene?
The IUPAC name of 3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene (CID 88699384) is 3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene.
What is the SMILES notation for 3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene?
The canonical SMILES for 3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene is CCCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCC.c1ccc(COCc2ccccc2)cc1.c1ccc(COCc2ccccc2)cc1.
What is the InChIKey of 3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene?
The InChIKey is USZOGKGMRZGBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O6S2.2C14H14O/c1-3-5-7-9-11-13-17-21-22-18-15-16-20-24(22)26(34(30,31)32)25(33(27,28)29)23(21)19-14-12-10-8-6-4-2;2*1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h15-16,18,20H,3-14,17,19H2,1-2H3,(H,27,28,29)(H,30,31,32);2*1-10H,11-12H2.
What are the key properties of 3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene?
3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene has a molecular weight of 909.26 g/mol, XLogP of 13.95, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene is sourced from PubChem (CID 88699384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).