3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid

C35H52O9S3 — CID 88513598

IUPAC3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid
SMILESCCCCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCCC.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C28H44O6S2.C7H8O3S/c1-3-5-7-9-11-13-15-19-23-24-20-17-18-22-26(24)28(36(32,33)34)27(35(29,30)31)25(23)21-16-14-12-10-8-6-4-2;1-6-4-2-3-5-7(6)11(8,9)10/h17-18,20,22H,3-16,19,21H2,1-2H3,(H,29,30,31)(H,32,33,34);2-5H,1H3,(H,8,9,10)
InChIKeyAPMMZTSHZVAKKF-UHFFFAOYSA-N
MW712.99 g/mol
LogP9.16
Rot. Bonds19

About 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid

3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid (PubChem CID 88513598) has the molecular formula C35H52O9S3 and a molecular weight of 712.99 g/mol. Its IUPAC name is 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid
PubChem CID88513598
Molecular FormulaC35H52O9S3
Molecular Weight712.99 g/mol
Exact Mass712.28
IUPAC Name3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid
SMILESCCCCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCCC.Cc1ccccc1S(=O)(=O)O
InChIInChI=1S/C28H44O6S2.C7H8O3S/c1-3-5-7-9-11-13-15-19-23-24-20-17-18-22-26(24)28(36(32,33)34)27(35(29,30)31)25(23)21-16-14-12-10-8-6-4-2;1-6-4-2-3-5-7(6)11(8,9)10/h17-18,20,22H,3-16,19,21H2,1-2H3,(H,29,30,31)(H,32,33,34);2-5H,1H3,(H,8,9,10)
InChIKeyAPMMZTSHZVAKKF-UHFFFAOYSA-N
XLogP9.16
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.99
LogP ≤ 59.16
H-Bond Donors ≤ 53
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
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
CID 130237528
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2,3-di(nonyl)naphthalene-1-sulfonic acid
CID 161462295
4-amino-3-decylnaphthalene-1,2-disulfonic acid
CID 163283825
3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene
CID 88699384
3-methyl-2-tetracosylbenzenesulfonic acid
CID 139807839
2-methoxy-3,4-di(nonyl)naphthalene-1-sulfonic acid
CID 20574290
3,4-dihexylnaphthalene-2-sulfonic acid
CID 101319395
1-chloropentane;2-methylbenzenesulfonic acid
CID 174931288
3,4-dioctylnaphthalene-1-sulfonic acid
CID 101318988

Frequently Asked Questions

What is the IUPAC name of 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid?
The IUPAC name of 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid (CID 88513598) is 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid.
What is the SMILES notation for 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid?
The canonical SMILES for 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid is CCCCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc2c1CCCCCCCCC.Cc1ccccc1S(=O)(=O)O.
What is the InChIKey of 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid?
The InChIKey is APMMZTSHZVAKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O6S2.C7H8O3S/c1-3-5-7-9-11-13-15-19-23-24-20-17-18-22-26(24)28(36(32,33)34)27(35(29,30)31)25(23)21-16-14-12-10-8-6-4-2;1-6-4-2-3-5-7(6)11(8,9)10/h17-18,20,22H,3-16,19,21H2,1-2H3,(H,29,30,31)(H,32,33,34);2-5H,1H3,(H,8,9,10).
What are the key properties of 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid?
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid has a molecular weight of 712.99 g/mol, XLogP of 9.16, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid is sourced from PubChem (CID 88513598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).