2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid

C19H26O6S2 — CID 91079290

IUPAC2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid
SMILESCc1ccc(C)c(CCS(=O)(=O)O)c1.Cc1ccc(C)c(CS(=O)(=O)O)c1
InChIInChI=1S/C10H14O3S.C9H12O3S/c1-8-3-4-9(2)10(7-8)5-6-14(11,12)13;1-7-3-4-8(2)9(5-7)6-13(10,11)12/h3-4,7H,5-6H2,1-2H3,(H,11,12,13);3-5H,6H2,1-2H3,(H,10,11,12)
InChIKeyPBNUTTUQEPJTSK-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.42
Rot. Bonds5

About 2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid

2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid (PubChem CID 91079290) has the molecular formula C19H26O6S2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid
PubChem CID91079290
Molecular FormulaC19H26O6S2
Molecular Weight414.55 g/mol
Exact Mass414.12
IUPAC Name2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid
SMILESCc1ccc(C)c(CCS(=O)(=O)O)c1.Cc1ccc(C)c(CS(=O)(=O)O)c1
InChIInChI=1S/C10H14O3S.C9H12O3S/c1-8-3-4-9(2)10(7-8)5-6-14(11,12)13;1-7-3-4-8(2)9(5-7)6-13(10,11)12/h3-4,7H,5-6H2,1-2H3,(H,11,12,13);3-5H,6H2,1-2H3,(H,10,11,12)
InChIKeyPBNUTTUQEPJTSK-UHFFFAOYSA-N
XLogP3.42
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dimethylphenyl)methanesulfonamide
CID 69226384
4-(2,5-dimethylphenyl)butane-1-sulfonyl chloride
CID 98702218
2-(3-methylphenyl)ethanesulfonic acid
CID 87590537
methyl 2-[(2,5-dimethylphenyl)methylsulfonylamino]acetate
CID 22299566
2-[(2,5-dimethylphenyl)methylsulfonyl]-2-methylpropanoic acid
CID 81229221
3-(2,5-dimethylphenyl)-3-oxopropane-1-sulfonic acid
CID 59648740
(6-methylnaphthalen-1-yl)methanesulfonic acid
CID 142857343
2-[2-[2-[2-(2,5-dimethylphenyl)ethyl]phenyl]ethyl]-1,4-dimethylbenzene
CID 132604430
2-(2-chloroethyl)-1,4-dimethylbenzene
CID 53403519
2-[(2,5-dimethylphenyl)methylsulfonyl]-5-methylaniline
CID 81193184
2-(fluoromethyl)-1,4-dimethylbenzene
CID 15724447
[3-[[2,5-dimethyl-3-(sulfomethyl)phenyl]-(2,3,5-trimethylphenyl)phosphanyl]-2,5-dimethylphenyl]methanesulfonic acid
CID 158020624

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid?
The IUPAC name of 2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid (CID 91079290) is 2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid.
What is the SMILES notation for 2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid?
The canonical SMILES for 2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid is Cc1ccc(C)c(CCS(=O)(=O)O)c1.Cc1ccc(C)c(CS(=O)(=O)O)c1.
What is the InChIKey of 2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid?
The InChIKey is PBNUTTUQEPJTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3S.C9H12O3S/c1-8-3-4-9(2)10(7-8)5-6-14(11,12)13;1-7-3-4-8(2)9(5-7)6-13(10,11)12/h3-4,7H,5-6H2,1-2H3,(H,11,12,13);3-5H,6H2,1-2H3,(H,10,11,12).
What are the key properties of 2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid?
2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid has a molecular weight of 414.55 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)ethanesulfonic acid;(2,5-dimethylphenyl)methanesulfonic acid is sourced from PubChem (CID 91079290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).