propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate

C12H18O5S — CID 22901832

IUPACpropan-2-yl (2,3-dimethoxyphenyl)methanesulfonate
SMILESCOc1cccc(CS(=O)(=O)OC(C)C)c1OC
InChIInChI=1S/C12H18O5S/c1-9(2)17-18(13,14)8-10-6-5-7-11(15-3)12(10)16-4/h5-7,9H,8H2,1-4H3
InChIKeySZPZTQOXQRHBOT-UHFFFAOYSA-N
MW274.34 g/mol
LogP1.96
Rot. Bonds6

About propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate

propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate (PubChem CID 22901832) has the molecular formula C12H18O5S and a molecular weight of 274.34 g/mol. Its IUPAC name is propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate.

Molecular Properties

Compound Namepropan-2-yl (2,3-dimethoxyphenyl)methanesulfonate
PubChem CID22901832
Molecular FormulaC12H18O5S
Molecular Weight274.34 g/mol
Exact Mass274.09
IUPAC Namepropan-2-yl (2,3-dimethoxyphenyl)methanesulfonate
SMILESCOc1cccc(CS(=O)(=O)OC(C)C)c1OC
InChIInChI=1S/C12H18O5S/c1-9(2)17-18(13,14)8-10-6-5-7-11(15-3)12(10)16-4/h5-7,9H,8H2,1-4H3
InChIKeySZPZTQOXQRHBOT-UHFFFAOYSA-N
XLogP1.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethoxyphenyl)methanesulfonic acid
CID 174487670
1,2-dimethoxy-3-[2-(sulfamoylamino)ethyl]benzene
CID 71659103
(2S)-3-(2,3-dimethoxyphenyl)-2-methylpropanoic acid
CID 95001496
1,2-dimethoxy-3-prop-2-ynylbenzene
CID 119082494
N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-propan-2-ylbenzenesulfonamide
CID 30329873
1-[(2,3-dimethoxyphenyl)methyl-propan-2-ylamino]-3-propan-2-yloxypropan-2-ol
CID 24713571
2,2-dichloro-N-[(2,3-dimethoxyphenyl)methyl]-N-propan-2-ylacetamide
CID 19826571
(2-methoxy-3-propan-2-ylphenyl)methanesulfonyl chloride
CID 84710902
N-[2-[(2,3-dimethoxyphenyl)methylamino]ethyl]methanesulfonamide
CID 28732222
N-[(2,3-dimethoxyphenyl)methyl]hydroxylamine
CID 11572077
O-[2-(2,3-dimethoxyphenyl)ethyl]hydroxylamine
CID 83484924
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxypropan-1-amine
CID 102696375

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate?
The IUPAC name of propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate (CID 22901832) is propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate.
What is the SMILES notation for propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate?
The canonical SMILES for propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate is COc1cccc(CS(=O)(=O)OC(C)C)c1OC.
What is the InChIKey of propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate?
The InChIKey is SZPZTQOXQRHBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5S/c1-9(2)17-18(13,14)8-10-6-5-7-11(15-3)12(10)16-4/h5-7,9H,8H2,1-4H3.
What are the key properties of propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate?
propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate has a molecular weight of 274.34 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2,3-dimethoxyphenyl)methanesulfonate is sourced from PubChem (CID 22901832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).