pentane-1,2,3,4-tetrasulfonic acid

C5H12O12S4 — CID 175548897

IUPACpentane-1,2,3,4-tetrasulfonic acid
SMILESCC(C(C(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H12O12S4/c1-3(19(9,10)11)5(21(15,16)17)4(20(12,13)14)2-18(6,7)8/h3-5H,2H2,1H3,(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17)
InChIKeyJTEQOMAHRRFABH-UHFFFAOYSA-N
MW392.41 g/mol
LogP-2.34
Rot. Bonds7

About pentane-1,2,3,4-tetrasulfonic acid

pentane-1,2,3,4-tetrasulfonic acid (PubChem CID 175548897) has the molecular formula C5H12O12S4 and a molecular weight of 392.41 g/mol. Its IUPAC name is pentane-1,2,3,4-tetrasulfonic acid.

Molecular Properties

Compound Namepentane-1,2,3,4-tetrasulfonic acid
PubChem CID175548897
Molecular FormulaC5H12O12S4
Molecular Weight392.41 g/mol
Exact Mass391.92
IUPAC Namepentane-1,2,3,4-tetrasulfonic acid
SMILESCC(C(C(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C5H12O12S4/c1-3(19(9,10)11)5(21(15,16)17)4(20(12,13)14)2-18(6,7)8/h3-5H,2H2,1H3,(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17)
InChIKeyJTEQOMAHRRFABH-UHFFFAOYSA-N
XLogP-2.34
TPSA217.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 5-2.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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4-(1-sulfoethyl)heptane-1,5-disulfonic acid
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(4S)-4-methylhexane-3-sulfonic acid
CID 118543691
2-methyl-3-oxobutane-1-sulfonic acid
CID 174550329
2-trihydroxysilylpropane-1-sulfonic acid
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Frequently Asked Questions

What is the IUPAC name of pentane-1,2,3,4-tetrasulfonic acid?
The IUPAC name of pentane-1,2,3,4-tetrasulfonic acid (CID 175548897) is pentane-1,2,3,4-tetrasulfonic acid.
What is the SMILES notation for pentane-1,2,3,4-tetrasulfonic acid?
The canonical SMILES for pentane-1,2,3,4-tetrasulfonic acid is CC(C(C(CS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of pentane-1,2,3,4-tetrasulfonic acid?
The InChIKey is JTEQOMAHRRFABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O12S4/c1-3(19(9,10)11)5(21(15,16)17)4(20(12,13)14)2-18(6,7)8/h3-5H,2H2,1H3,(H,6,7,8)(H,9,10,11)(H,12,13,14)(H,15,16,17).
What are the key properties of pentane-1,2,3,4-tetrasulfonic acid?
pentane-1,2,3,4-tetrasulfonic acid has a molecular weight of 392.41 g/mol, XLogP of -2.34, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pentane-1,2,3,4-tetrasulfonic acid is sourced from PubChem (CID 175548897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).