naphthalene-1,3,8-trisulfonic acid

C10H8O9S3 — CID 18676649

IUPACnaphthalene-1,3,8-trisulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2c(S(=O)(=O)O)cccc2c1
InChIInChI=1S/C10H8O9S3/c11-20(12,13)7-4-6-2-1-3-8(21(14,15)16)10(6)9(5-7)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)
InChIKeyQHKIJIORAJZYJV-UHFFFAOYSA-N
MW368.37 g/mol
LogP0.58
Rot. Bonds3

About naphthalene-1,3,8-trisulfonic acid

naphthalene-1,3,8-trisulfonic acid (PubChem CID 18676649) has the molecular formula C10H8O9S3 and a molecular weight of 368.37 g/mol. Its IUPAC name is naphthalene-1,3,8-trisulfonic acid.

Molecular Properties

Compound Namenaphthalene-1,3,8-trisulfonic acid
PubChem CID18676649
Molecular FormulaC10H8O9S3
Molecular Weight368.37 g/mol
Exact Mass367.93
IUPAC Namenaphthalene-1,3,8-trisulfonic acid
SMILESO=S(=O)(O)c1cc(S(=O)(=O)O)c2c(S(=O)(=O)O)cccc2c1
InChIInChI=1S/C10H8O9S3/c11-20(12,13)7-4-6-2-1-3-8(21(14,15)16)10(6)9(5-7)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)
InChIKeyQHKIJIORAJZYJV-UHFFFAOYSA-N
XLogP0.58
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.37
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

8-sulfanylnaphthalene-1,3-disulfonic acid
CID 87293580
1,6-NAPHTHALENEDISULFONIC ACID, DISODIUM SALT DIHYDRATE
CID 126960168
sodium;hydride;naphthalene-1,7-disulfonic acid
CID 173344395
CID 159682573
CID 159682573
8-aminonaphthalene-1,6,7-trisulfonic acid
CID 101310263
anthracene-1-sulfonic acid;hydrofluoride
CID 174515955
7-aminonaphthalene-1,3-disulfonic acid;tetrahydrate
CID 76962518
disodium;hydride;1,1,2-trimethylbenzo[e]indole-7,9-disulfonic acid
CID 173038656
8-ethylnaphthalene-1-sulfonic acid
CID 101314983
4-fluoronaphthalene-2-sulfonic acid
CID 56841923
5-hydroxynaphthalene-1,3-disulfonic acid
CID 19366258
4-methylnaphthalene-2-sulfonic acid
CID 15706019

Frequently Asked Questions

What is the IUPAC name of naphthalene-1,3,8-trisulfonic acid?
The IUPAC name of naphthalene-1,3,8-trisulfonic acid (CID 18676649) is naphthalene-1,3,8-trisulfonic acid.
What is the SMILES notation for naphthalene-1,3,8-trisulfonic acid?
The canonical SMILES for naphthalene-1,3,8-trisulfonic acid is O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(S(=O)(=O)O)cccc2c1.
What is the InChIKey of naphthalene-1,3,8-trisulfonic acid?
The InChIKey is QHKIJIORAJZYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O9S3/c11-20(12,13)7-4-6-2-1-3-8(21(14,15)16)10(6)9(5-7)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19).
What are the key properties of naphthalene-1,3,8-trisulfonic acid?
naphthalene-1,3,8-trisulfonic acid has a molecular weight of 368.37 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-1,3,8-trisulfonic acid is sourced from PubChem (CID 18676649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).