4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid

C11H14O4S — CID 87851398

IUPAC4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CC1(C)CO1
InChIInChI=1S/C11H14O4S/c1-8-3-4-10(16(12,13)14)5-9(8)6-11(2)7-15-11/h3-5H,6-7H2,1-2H3,(H,12,13,14)
InChIKeyVXFCCRPDUNSKDQ-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.57
Rot. Bonds3

About 4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid

4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid (PubChem CID 87851398) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid
PubChem CID87851398
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Name4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid
SMILESCc1ccc(S(=O)(=O)O)cc1CC1(C)CO1
InChIInChI=1S/C11H14O4S/c1-8-3-4-10(16(12,13)14)5-9(8)6-11(2)7-15-11/h3-5H,6-7H2,1-2H3,(H,12,13,14)
InChIKeyVXFCCRPDUNSKDQ-UHFFFAOYSA-N
XLogP1.57
TPSA66.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid?
The IUPAC name of 4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid (CID 87851398) is 4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid.
What is the SMILES notation for 4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid?
The canonical SMILES for 4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid is Cc1ccc(S(=O)(=O)O)cc1CC1(C)CO1.
What is the InChIKey of 4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid?
The InChIKey is VXFCCRPDUNSKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-8-3-4-10(16(12,13)14)5-9(8)6-11(2)7-15-11/h3-5H,6-7H2,1-2H3,(H,12,13,14).
What are the key properties of 4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid?
4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid has a molecular weight of 242.30 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyloxiran-2-yl)methyl]benzenesulfonic acid is sourced from PubChem (CID 87851398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).