4-hexylnaphthalene-1,2,3-trisulfonic acid

C16H20O9S3 — CID 18944600

IUPAC4-hexylnaphthalene-1,2,3-trisulfonic acid
SMILESCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C16H20O9S3/c1-2-3-4-5-9-12-11-8-6-7-10-13(11)15(27(20,21)22)16(28(23,24)25)14(12)26(17,18)19/h6-8,10H,2-5,9H2,1H3,(H,17,18,19)(H,20,21,22)(H,23,24,25)
InChIKeyKEWBADAAEUZLMQ-UHFFFAOYSA-N
MW452.53 g/mol
LogP2.70
Rot. Bonds8

About 4-hexylnaphthalene-1,2,3-trisulfonic acid

4-hexylnaphthalene-1,2,3-trisulfonic acid (PubChem CID 18944600) has the molecular formula C16H20O9S3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-hexylnaphthalene-1,2,3-trisulfonic acid.

Molecular Properties

Compound Name4-hexylnaphthalene-1,2,3-trisulfonic acid
PubChem CID18944600
Molecular FormulaC16H20O9S3
Molecular Weight452.53 g/mol
Exact Mass452.03
IUPAC Name4-hexylnaphthalene-1,2,3-trisulfonic acid
SMILESCCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C16H20O9S3/c1-2-3-4-5-9-12-11-8-6-7-10-13(11)15(27(20,21)22)16(28(23,24)25)14(12)26(17,18)19/h6-8,10H,2-5,9H2,1H3,(H,17,18,19)(H,20,21,22)(H,23,24,25)
InChIKeyKEWBADAAEUZLMQ-UHFFFAOYSA-N
XLogP2.70
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 52.70
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

2,3-di(nonyl)-4-octylnaphthalene-1-sulfonic acid
CID 150689827
2,3,4-tridodecylnaphthalene-1-sulfonic acid
CID 18433927
4-amino-3-decylnaphthalene-1,2-disulfonic acid
CID 163283825
3,4-di(nonyl)naphthalene-1,2-disulfonic acid;2-methylbenzenesulfonic acid
CID 88513598
formaldehyde;2,3,4-tripentylnaphthalene-1-sulfonic acid
CID 130237528
3,4-dioctylnaphthalene-1,2-disulfonic acid;phenylmethoxymethylbenzene
CID 88699384
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
1,3-dioctylnaphthalene-2-sulfonic acid
CID 101319467
2,4-di(undecyl)naphthalene-1-sulfonic acid
CID 101319059
3,4-dihexylnaphthalene-2-sulfonic acid
CID 101319395
barium(2+);bis(2,3,4-tri(nonyl)naphthalene-1-sulfonate)
CID 141384141

Frequently Asked Questions

What is the IUPAC name of 4-hexylnaphthalene-1,2,3-trisulfonic acid?
The IUPAC name of 4-hexylnaphthalene-1,2,3-trisulfonic acid (CID 18944600) is 4-hexylnaphthalene-1,2,3-trisulfonic acid.
What is the SMILES notation for 4-hexylnaphthalene-1,2,3-trisulfonic acid?
The canonical SMILES for 4-hexylnaphthalene-1,2,3-trisulfonic acid is CCCCCCc1c(S(=O)(=O)O)c(S(=O)(=O)O)c(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-hexylnaphthalene-1,2,3-trisulfonic acid?
The InChIKey is KEWBADAAEUZLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O9S3/c1-2-3-4-5-9-12-11-8-6-7-10-13(11)15(27(20,21)22)16(28(23,24)25)14(12)26(17,18)19/h6-8,10H,2-5,9H2,1H3,(H,17,18,19)(H,20,21,22)(H,23,24,25).
What are the key properties of 4-hexylnaphthalene-1,2,3-trisulfonic acid?
4-hexylnaphthalene-1,2,3-trisulfonic acid has a molecular weight of 452.53 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexylnaphthalene-1,2,3-trisulfonic acid is sourced from PubChem (CID 18944600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).