pentane-1,3,5-trisulfonic acid

C5H12O9S3 — CID 89390936

IUPACpentane-1,3,5-trisulfonic acid
SMILESO=S(=O)(O)CCC(CCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H12O9S3/c6-15(7,8)3-1-5(17(12,13)14)2-4-16(9,10)11/h5H,1-4H2,(H,6,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyVSPOREAUOQKEEE-UHFFFAOYSA-N
MW312.34 g/mol
LogP-1.20
Rot. Bonds7

About pentane-1,3,5-trisulfonic acid

pentane-1,3,5-trisulfonic acid (PubChem CID 89390936) has the molecular formula C5H12O9S3 and a molecular weight of 312.34 g/mol. Its IUPAC name is pentane-1,3,5-trisulfonic acid.

Molecular Properties

Compound Namepentane-1,3,5-trisulfonic acid
PubChem CID89390936
Molecular FormulaC5H12O9S3
Molecular Weight312.34 g/mol
Exact Mass311.96
IUPAC Namepentane-1,3,5-trisulfonic acid
SMILESO=S(=O)(O)CCC(CCS(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H12O9S3/c6-15(7,8)3-1-5(17(12,13)14)2-4-16(9,10)11/h5H,1-4H2,(H,6,7,8)(H,9,10,11)(H,12,13,14)
InChIKeyVSPOREAUOQKEEE-UHFFFAOYSA-N
XLogP-1.20
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 5-1.20
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

heptane-1,3,5-trisulfonic acid
CID 59142045
4-(prop-2-enoylamino)butane-1,3-disulfonic acid
CID 175912140
3,3-bis(sulfanyl)propane-1-sulfonic acid;zinc
CID 174835791
3,4-bis(fluoromethyl)hexane-1,6-disulfonic acid
CID 123248968
lithium;hydride;3-methylbutane-1-sulfonic acid
CID 174653708
nonane-5-sulfonic acid
CID 22325204
ethane-1,2-disulfonic acid;methane
CID 161397392
3-amino-6-hydroxyhexane-1-sulfonic acid
CID 54526006
2-methylbutane-1,4-disulfonic acid
CID 23460781
3-(4-sulfobutan-2-yloxy)butane-1-sulfonic acid
CID 87151514
3,5-dihydroxypentane-1-sulfonic acid
CID 122552680
CID 87787087
CID 87787087

Frequently Asked Questions

What is the IUPAC name of pentane-1,3,5-trisulfonic acid?
The IUPAC name of pentane-1,3,5-trisulfonic acid (CID 89390936) is pentane-1,3,5-trisulfonic acid.
What is the SMILES notation for pentane-1,3,5-trisulfonic acid?
The canonical SMILES for pentane-1,3,5-trisulfonic acid is O=S(=O)(O)CCC(CCS(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of pentane-1,3,5-trisulfonic acid?
The InChIKey is VSPOREAUOQKEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O9S3/c6-15(7,8)3-1-5(17(12,13)14)2-4-16(9,10)11/h5H,1-4H2,(H,6,7,8)(H,9,10,11)(H,12,13,14).
What are the key properties of pentane-1,3,5-trisulfonic acid?
pentane-1,3,5-trisulfonic acid has a molecular weight of 312.34 g/mol, XLogP of -1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,3,5-trisulfonic acid is sourced from PubChem (CID 89390936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).