3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid

C10H14O5S2 — CID 21412919

IUPAC3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)CCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H14O5S2/c1-9-3-5-10(6-4-9)16(11,12)7-2-8-17(13,14)15/h3-6H,2,7-8H2,1H3,(H,13,14,15)
InChIKeyWVVUEAXSUNDLGH-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.05
Rot. Bonds5

About 3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid

3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid (PubChem CID 21412919) has the molecular formula C10H14O5S2 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
PubChem CID21412919
Molecular FormulaC10H14O5S2
Molecular Weight278.35 g/mol
Exact Mass278.03
IUPAC Name3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
SMILESCc1ccc(S(=O)(=O)CCCS(=O)(=O)O)cc1
InChIInChI=1S/C10H14O5S2/c1-9-3-5-10(6-4-9)16(11,12)7-2-8-17(13,14)15/h3-6H,2,7-8H2,1H3,(H,13,14,15)
InChIKeyWVVUEAXSUNDLGH-UHFFFAOYSA-N
XLogP1.05
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)sulfonylethanesulfonic acid
CID 21412922
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
5-(4-fluorophenyl)sulfonylpentane-1-sulfonic acid
CID 123168445
6-(benzenesulfonyl)hexane-1-sulfonic acid
CID 123592456
1-methyl-4-pent-4-ynylsulfonylbenzene
CID 12928092
1-methyl-4-(4,4,4-trifluorobutylsulfonyl)benzene
CID 129132136
1-(3-azidopropylsulfonyl)-4-methylbenzene
CID 61397135
N-(4-methylphenyl)-4-(4-methylphenyl)sulfonylbutanamide
CID 12559254
CID 88853027
CID 88853027
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid?
The IUPAC name of 3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid (CID 21412919) is 3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid.
What is the SMILES notation for 3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid?
The canonical SMILES for 3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid is Cc1ccc(S(=O)(=O)CCCS(=O)(=O)O)cc1.
What is the InChIKey of 3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid?
The InChIKey is WVVUEAXSUNDLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5S2/c1-9-3-5-10(6-4-9)16(11,12)7-2-8-17(13,14)15/h3-6H,2,7-8H2,1H3,(H,13,14,15).
What are the key properties of 3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid?
3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid has a molecular weight of 278.35 g/mol, XLogP of 1.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid is sourced from PubChem (CID 21412919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).