(1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid

C11H12O9S3 — CID 118358557

IUPAC(1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid
SMILESCC1=CC=C(S(=O)(=O)O)C2=CC(S(=O)(=O)O)=C[C@@H](S(=O)(=O)O)C12
InChIInChI=1S/C11H12O9S3/c1-6-2-3-9(22(15,16)17)8-4-7(21(12,13)14)5-10(11(6)8)23(18,19)20/h2-5,10-11H,1H3,(H,12,13,14)(H,15,16,17)(H,18,19,20)/t10-,11?/m1/s1
InChIKeyGAWKBSRJXYJZPS-NFJWQWPMSA-N
MW384.41 g/mol
LogP0.30
Rot. Bonds3

About (1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid

(1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid (PubChem CID 118358557) has the molecular formula C11H12O9S3 and a molecular weight of 384.41 g/mol. Its IUPAC name is (1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid.

Molecular Properties

Compound Name(1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid
PubChem CID118358557
Molecular FormulaC11H12O9S3
Molecular Weight384.41 g/mol
Exact Mass383.96
IUPAC Name(1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid
SMILESCC1=CC=C(S(=O)(=O)O)C2=CC(S(=O)(=O)O)=C[C@@H](S(=O)(=O)O)C12
InChIInChI=1S/C11H12O9S3/c1-6-2-3-9(22(15,16)17)8-4-7(21(12,13)14)5-10(11(6)8)23(18,19)20/h2-5,10-11H,1H3,(H,12,13,14)(H,15,16,17)(H,18,19,20)/t10-,11?/m1/s1
InChIKeyGAWKBSRJXYJZPS-NFJWQWPMSA-N
XLogP0.30
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 50.30
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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Frequently Asked Questions

What is the IUPAC name of (1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid?
The IUPAC name of (1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid (CID 118358557) is (1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid.
What is the SMILES notation for (1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid?
The canonical SMILES for (1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid is CC1=CC=C(S(=O)(=O)O)C2=CC(S(=O)(=O)O)=C[C@@H](S(=O)(=O)O)C12.
What is the InChIKey of (1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid?
The InChIKey is GAWKBSRJXYJZPS-NFJWQWPMSA-N. The full InChI is InChI=1S/C11H12O9S3/c1-6-2-3-9(22(15,16)17)8-4-7(21(12,13)14)5-10(11(6)8)23(18,19)20/h2-5,10-11H,1H3,(H,12,13,14)(H,15,16,17)(H,18,19,20)/t10-,11?/m1/s1.
What are the key properties of (1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid?
(1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid has a molecular weight of 384.41 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-8-methyl-1,8a-dihydronaphthalene-1,3,5-trisulfonic acid is sourced from PubChem (CID 118358557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).