2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid

C12H16O5S — CID 134537896

IUPAC2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@H]2COCCO2)c1
InChIInChI=1S/C12H16O5S/c1-9-2-3-12(18(13,14)15)10(6-9)7-11-8-16-4-5-17-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,13,14,15)/t11-/m0/s1
InChIKeyNKNWQGMEWBCBTG-NSHDSACASA-N
MW272.32 g/mol
LogP1.20
Rot. Bonds3

About 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid

2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid (PubChem CID 134537896) has the molecular formula C12H16O5S and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid
PubChem CID134537896
Molecular FormulaC12H16O5S
Molecular Weight272.32 g/mol
Exact Mass272.07
IUPAC Name2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)c(C[C@H]2COCCO2)c1
InChIInChI=1S/C12H16O5S/c1-9-2-3-12(18(13,14)15)10(6-9)7-11-8-16-4-5-17-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,13,14,15)/t11-/m0/s1
InChIKeyNKNWQGMEWBCBTG-NSHDSACASA-N
XLogP1.20
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 51.20
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-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-methylbenzenesulfonic acid
CID 54256108
2-(fluoromethyl)-4-methylbenzenesulfonic acid
CID 87154688
4-methyl-2-[1,1,2,2-tetradeuterio-2-(5-methyl-2-sulfophenyl)ethyl]benzenesulfonic acid
CID 175863440
2-[(2,2-dibromo-3,3-dimethylcyclopropyl)methyl]-4-methylbenzenesulfonic acid
CID 88700265
2-[(2,5-dimethylphenyl)methyl]oxirane
CID 14045723
2-(2,3-dihydro-[1,4]dioxino[2,3-f]quinoxalin-2-ylmethyl)-4-methylbenzenesulfonic acid
CID 87889335
4-methyl-2-(2-oxopropyl)benzenesulfonic acid
CID 19030411
2-[(3S)-3-hydroxy-4-(5-methyl-2-sulfophenyl)butyl]-4-methylbenzenesulfonic acid
CID 118646437
4-methyl-2-prop-2-ynylbenzenesulfonic acid
CID 87262958
2,4-difluoro-5-(oxiran-2-ylmethyl)benzenesulfonic acid
CID 87564325
2-[[7-(2-fluorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 141158878
4-methyl-2-[[(2S,4R)-2-pyridin-4-yl-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]benzenesulfonic acid
CID 87731666

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid?
The IUPAC name of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid (CID 134537896) is 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid.
What is the SMILES notation for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid?
The canonical SMILES for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid is Cc1ccc(S(=O)(=O)O)c(C[C@H]2COCCO2)c1.
What is the InChIKey of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid?
The InChIKey is NKNWQGMEWBCBTG-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O5S/c1-9-2-3-12(18(13,14)15)10(6-9)7-11-8-16-4-5-17-11/h2-3,6,11H,4-5,7-8H2,1H3,(H,13,14,15)/t11-/m0/s1.
What are the key properties of 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid?
2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid has a molecular weight of 272.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,4-dioxan-2-yl]methyl]-4-methylbenzenesulfonic acid is sourced from PubChem (CID 134537896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).