4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid

C13H18O4S — CID 175409854

IUPAC4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C2CCCOC2C)c1
InChIInChI=1S/C13H18O4S/c1-9-5-6-13(18(14,15)16)12(8-9)11-4-3-7-17-10(11)2/h5-6,8,10-11H,3-4,7H2,1-2H3,(H,14,15,16)
InChIKeyYMDBKDKSNWONDQ-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.52
Rot. Bonds2

About 4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid

4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid (PubChem CID 175409854) has the molecular formula C13H18O4S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid
PubChem CID175409854
Molecular FormulaC13H18O4S
Molecular Weight270.35 g/mol
Exact Mass270.09
IUPAC Name4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C2CCCOC2C)c1
InChIInChI=1S/C13H18O4S/c1-9-5-6-13(18(14,15)16)12(8-9)11-4-3-7-17-10(11)2/h5-6,8,10-11H,3-4,7H2,1-2H3,(H,14,15,16)
InChIKeyYMDBKDKSNWONDQ-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4S,5S)-2,2-dimethyl-5-(5-methyl-2-sulfophenyl)-1,3-dioxolan-4-yl]-4-methylbenzenesulfonic acid
CID 175731877
2-[(3R)-3-ethylmorpholin-2-yl]-4-methylbenzenesulfonic acid
CID 90929101
5-methyl-2-(oxolan-2-ylmethylsulfonyl)aniline
CID 81180714
4-methylbenzenesulfonic acid;oxolan-2-ol
CID 71367864
4-methyl-2-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)benzenesulfonic acid
CID 118387980
2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 134537896
(2-methyloxan-3-yl) 4-methylbenzenesulfonate
CID 162523624
4-methyl-2-[5-[2-[3-(oxan-2-yloxy)propoxy]ethoxy]pentyl]benzenesulfonic acid
CID 174994128
2-amino-4-methylbenzenesulfonic acid;methanamine
CID 19738432
potassium 5-methyl-2-sulfophenolate
CID 101301357
2-[2-(hydroxymethyl)morpholin-4-yl]-4-methylbenzenesulfonic acid;hydrochloride
CID 176654442
2,5-dimethylbenzenesulfonic acid;hydrochloride
CID 174425760

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid?
The IUPAC name of 4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid (CID 175409854) is 4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid.
What is the SMILES notation for 4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid?
The canonical SMILES for 4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C2CCCOC2C)c1.
What is the InChIKey of 4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid?
The InChIKey is YMDBKDKSNWONDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4S/c1-9-5-6-13(18(14,15)16)12(8-9)11-4-3-7-17-10(11)2/h5-6,8,10-11H,3-4,7H2,1-2H3,(H,14,15,16).
What are the key properties of 4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid?
4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid has a molecular weight of 270.35 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methyloxan-3-yl)benzenesulfonic acid is sourced from PubChem (CID 175409854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).