prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate

C10H12O4S — CID 88614470

IUPACprop-2-enyl 2-hydroxy-3-methylbenzenesulfonate
SMILESC=CCOS(=O)(=O)c1cccc(C)c1O
InChIInChI=1S/C10H12O4S/c1-3-7-14-15(12,13)9-6-4-5-8(2)10(9)11/h3-6,11H,1,7H2,2H3
InChIKeyDUMZRAWVOIFEAR-UHFFFAOYSA-N
MW228.27 g/mol
LogP1.59
Rot. Bonds4

About prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate

prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate (PubChem CID 88614470) has the molecular formula C10H12O4S and a molecular weight of 228.27 g/mol. Its IUPAC name is prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate.

Molecular Properties

Compound Nameprop-2-enyl 2-hydroxy-3-methylbenzenesulfonate
PubChem CID88614470
Molecular FormulaC10H12O4S
Molecular Weight228.27 g/mol
Exact Mass228.05
IUPAC Nameprop-2-enyl 2-hydroxy-3-methylbenzenesulfonate
SMILESC=CCOS(=O)(=O)c1cccc(C)c1O
InChIInChI=1S/C10H12O4S/c1-3-7-14-15(12,13)9-6-4-5-8(2)10(9)11/h3-6,11H,1,7H2,2H3
InChIKeyDUMZRAWVOIFEAR-UHFFFAOYSA-N
XLogP1.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Benzenesulfonic acid, 3,5-dimethyl-4-hydroxy-
CID 89090
4-Hydroxy-3-methylbenzenesulfonic acid
CID 407379
2-Hydroxy-3-methylbenzenesulfonic acid
CID 77632
Methyl 4-hydroxy-3,5-diisopropylbenzenesulfonate
CID 10730904
2-Hydroxy-5-methylbenzenesulfonic acid
CID 407461
2-Methyl-4-(methylsulfonyl)phenol
CID 12619667
3-Hydroxy-2-methylbenzenesulfonic acid
CID 6452778
2-Hydroxy-4-methylbenzenesulfonic acid
CID 89674
2-Hydroxy-6-methylbenzenesulfonic acid
CID 3016392
3-Hydroxy-4-methylbenzenesulfonic acid
CID 12496992
2-Hydroxy-5-methylbenzene-1-sulfonyl chloride
CID 16772627
2-Hydroxy-3-methylbenzenesulfonyl chloride
CID 55279841

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate?
The IUPAC name of prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate (CID 88614470) is prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate.
What is the SMILES notation for prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate?
The canonical SMILES for prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate is C=CCOS(=O)(=O)c1cccc(C)c1O.
What is the InChIKey of prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate?
The InChIKey is DUMZRAWVOIFEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4S/c1-3-7-14-15(12,13)9-6-4-5-8(2)10(9)11/h3-6,11H,1,7H2,2H3.
What are the key properties of prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate?
prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate has a molecular weight of 228.27 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-hydroxy-3-methylbenzenesulfonate is sourced from PubChem (CID 88614470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).