propan-2-yl methanesulfonate

C4H10O3S — CID 13551

IUPACpropan-2-yl methanesulfonate
SMILESCC(C)OS(C)(=O)=O
InChIInChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3
InChIKeySWWHCQCMVCPLEQ-UHFFFAOYSA-N
MW138.19 g/mol
LogP0.37
Rot. Bonds2

About propan-2-yl methanesulfonate

propan-2-yl methanesulfonate (PubChem CID 13551) has the molecular formula C4H10O3S and a molecular weight of 138.19 g/mol. Its IUPAC name is propan-2-yl methanesulfonate.

Molecular Properties

Compound Namepropan-2-yl methanesulfonate
PubChem CID13551
Molecular FormulaC4H10O3S
Molecular Weight138.19 g/mol
Exact Mass138.04
IUPAC Namepropan-2-yl methanesulfonate
SMILESCC(C)OS(C)(=O)=O
InChIInChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3
InChIKeySWWHCQCMVCPLEQ-UHFFFAOYSA-N
XLogP0.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.19
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butyl methanesulfonate
CID 15953
Propyl methanesulfonate
CID 74705
1,3-Butanediol, dimethanesulfonate
CID 99795
2,3-Butanediol, dimethanesulfonate
CID 99909
1-Methoxypropan-2-yl methanesulfonate
CID 97920
(2S)-butan-2-yl methanesulfonate
CID 149298
1-Methylpropyl methanesulfonate
CID 146192
Ethanesulfonic acid, isopropyl ester
CID 134677
(2R)-Butan-2-YL methanesulfonate
CID 148500
3-Methylbutan-2-yl methanesulfonate
CID 147156
Pentan-3-yl methanesulfonate
CID 160750
But-3-yn-2-yl methanesulfonate
CID 5461178

Frequently Asked Questions

What is the IUPAC name of propan-2-yl methanesulfonate?
The IUPAC name of propan-2-yl methanesulfonate (CID 13551) is propan-2-yl methanesulfonate.
What is the SMILES notation for propan-2-yl methanesulfonate?
The canonical SMILES for propan-2-yl methanesulfonate is CC(C)OS(C)(=O)=O.
What is the InChIKey of propan-2-yl methanesulfonate?
The InChIKey is SWWHCQCMVCPLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O3S/c1-4(2)7-8(3,5)6/h4H,1-3H3.
What are the key properties of propan-2-yl methanesulfonate?
propan-2-yl methanesulfonate has a molecular weight of 138.19 g/mol, XLogP of 0.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl methanesulfonate is sourced from PubChem (CID 13551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).