2-(4-methylphenyl)sulfonylethanesulfonic acid

C9H12O5S2 — CID 21412922

IUPAC2-(4-methylphenyl)sulfonylethanesulfonic acid
SMILESCc1ccc(S(=O)(=O)CCS(=O)(=O)O)cc1
InChIInChI=1S/C9H12O5S2/c1-8-2-4-9(5-3-8)15(10,11)6-7-16(12,13)14/h2-5H,6-7H2,1H3,(H,12,13,14)
InChIKeyFURGCBYUMJDNSQ-UHFFFAOYSA-N
MW264.32 g/mol
LogP0.66
Rot. Bonds4

About 2-(4-methylphenyl)sulfonylethanesulfonic acid

2-(4-methylphenyl)sulfonylethanesulfonic acid (PubChem CID 21412922) has the molecular formula C9H12O5S2 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfonylethanesulfonic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfonylethanesulfonic acid
PubChem CID21412922
Molecular FormulaC9H12O5S2
Molecular Weight264.32 g/mol
Exact Mass264.01
IUPAC Name2-(4-methylphenyl)sulfonylethanesulfonic acid
SMILESCc1ccc(S(=O)(=O)CCS(=O)(=O)O)cc1
InChIInChI=1S/C9H12O5S2/c1-8-2-4-9(5-3-8)15(10,11)6-7-16(12,13)14/h2-5H,6-7H2,1H3,(H,12,13,14)
InChIKeyFURGCBYUMJDNSQ-UHFFFAOYSA-N
XLogP0.66
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 50.66
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

3-(4-methylphenyl)sulfonylpropane-1-sulfonic acid
CID 21412919
1-methyl-4-[16-(4-methylphenyl)sulfonylhexadecylsulfonyl]benzene
CID 67740861
1-methyl-4-[19-(4-methylphenyl)sulfonylnonadecylsulfonyl]benzene
CID 67740848
4-(2-sulfoethylsulfonyl)benzenediazonium
CID 11809152
1-amino-4-(4-methylphenyl)sulfonylbutan-2-one;hydrochloride
CID 83967479
bis[2-(4-methylphenyl)sulfonylethyl] oxalate
CID 58807069
ethane;1-ethylsulfonyl-4-methylbenzene
CID 142583091
4-methylbenzenesulfonic acid
CID 157221593
3-[4-(4-methylphenyl)phenyl]sulfonylpropanoyl chloride
CID 58392608
4-[2-(4-methylphenyl)sulfonylethyl]phenol
CID 141218535
N-hydroxy-3-(4-methylphenyl)sulfonylpropanamide
CID 167574068
1-chloro-4-(4-methylphenyl)sulfonylbutan-2-one
CID 134085990

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfonylethanesulfonic acid?
The IUPAC name of 2-(4-methylphenyl)sulfonylethanesulfonic acid (CID 21412922) is 2-(4-methylphenyl)sulfonylethanesulfonic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfonylethanesulfonic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfonylethanesulfonic acid is Cc1ccc(S(=O)(=O)CCS(=O)(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfonylethanesulfonic acid?
The InChIKey is FURGCBYUMJDNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5S2/c1-8-2-4-9(5-3-8)15(10,11)6-7-16(12,13)14/h2-5H,6-7H2,1H3,(H,12,13,14).
What are the key properties of 2-(4-methylphenyl)sulfonylethanesulfonic acid?
2-(4-methylphenyl)sulfonylethanesulfonic acid has a molecular weight of 264.32 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfonylethanesulfonic acid is sourced from PubChem (CID 21412922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).