heptane-1,3,5-trisulfonic acid

C7H16O9S3 — CID 59142045

IUPACheptane-1,3,5-trisulfonic acid
SMILESCCC(CC(CCS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H16O9S3/c1-2-6(18(11,12)13)5-7(19(14,15)16)3-4-17(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)(H,11,12,13)(H,14,15,16)
InChIKeyIYPLQHNQWCXAJC-UHFFFAOYSA-N
MW340.40 g/mol
LogP-0.42
Rot. Bonds8

About heptane-1,3,5-trisulfonic acid

heptane-1,3,5-trisulfonic acid (PubChem CID 59142045) has the molecular formula C7H16O9S3 and a molecular weight of 340.40 g/mol. Its IUPAC name is heptane-1,3,5-trisulfonic acid.

Molecular Properties

Compound Nameheptane-1,3,5-trisulfonic acid
PubChem CID59142045
Molecular FormulaC7H16O9S3
Molecular Weight340.40 g/mol
Exact Mass340.00
IUPAC Nameheptane-1,3,5-trisulfonic acid
SMILESCCC(CC(CCS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C7H16O9S3/c1-2-6(18(11,12)13)5-7(19(14,15)16)3-4-17(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)(H,11,12,13)(H,14,15,16)
InChIKeyIYPLQHNQWCXAJC-UHFFFAOYSA-N
XLogP-0.42
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 5-0.42
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 heptane-1,3,5-trisulfonic acid?
The IUPAC name of heptane-1,3,5-trisulfonic acid (CID 59142045) is heptane-1,3,5-trisulfonic acid.
What is the SMILES notation for heptane-1,3,5-trisulfonic acid?
The canonical SMILES for heptane-1,3,5-trisulfonic acid is CCC(CC(CCS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of heptane-1,3,5-trisulfonic acid?
The InChIKey is IYPLQHNQWCXAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O9S3/c1-2-6(18(11,12)13)5-7(19(14,15)16)3-4-17(8,9)10/h6-7H,2-5H2,1H3,(H,8,9,10)(H,11,12,13)(H,14,15,16).
What are the key properties of heptane-1,3,5-trisulfonic acid?
heptane-1,3,5-trisulfonic acid has a molecular weight of 340.40 g/mol, XLogP of -0.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,3,5-trisulfonic acid is sourced from PubChem (CID 59142045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).