[(3S)-4-chloro-3-hydroxybutyl] methanesulfonate

C5H11ClO4S — CID 10910602

IUPAC[(3S)-4-chloro-3-hydroxybutyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@H](O)CCl
InChIInChI=1S/C5H11ClO4S/c1-11(8,9)10-3-2-5(7)4-6/h5,7H,2-4H2,1H3/t5-/m0/s1
InChIKeyQPDLBBFIGNMWNT-YFKPBYRVSA-N
MW202.66 g/mol
LogP-0.05
Rot. Bonds5

About [(3S)-4-chloro-3-hydroxybutyl] methanesulfonate

[(3S)-4-chloro-3-hydroxybutyl] methanesulfonate (PubChem CID 10910602) has the molecular formula C5H11ClO4S and a molecular weight of 202.66 g/mol. Its IUPAC name is [(3S)-4-chloro-3-hydroxybutyl] methanesulfonate.

Molecular Properties

Compound Name[(3S)-4-chloro-3-hydroxybutyl] methanesulfonate
PubChem CID10910602
Molecular FormulaC5H11ClO4S
Molecular Weight202.66 g/mol
Exact Mass202.01
IUPAC Name[(3S)-4-chloro-3-hydroxybutyl] methanesulfonate
SMILESCS(=O)(=O)OCC[C@H](O)CCl
InChIInChI=1S/C5H11ClO4S/c1-11(8,9)10-3-2-5(7)4-6/h5,7H,2-4H2,1H3/t5-/m0/s1
InChIKeyQPDLBBFIGNMWNT-YFKPBYRVSA-N
XLogP-0.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.66
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-difluoropropyl methanesulfonate
CID 150016360
[(3S)-4-methylsulfonyloxy-3-phosphanyloxybutyl] methanesulfonate
CID 58779151
CID 175973485
CID 175973485
[(3S)-3-bromo-4-methylsulfonyloxybutyl] methanesulfonate
CID 10892715
3-(trifluoromethyl)hexyl methanesulfonate
CID 59378439
[(3S)-4,4-dimethoxy-3-methylbutyl] methanesulfonate
CID 71609105
(3-fluoro-2-hydroxypropyl) methanesulfonate
CID 130127423
1-amino-3-chloropropan-2-ol;methanesulfonic acid
CID 87816354
ethyl 6-chloro-2,5-dihydroxyhexanoate
CID 88933310
(4-amino-2-hydroxybutyl) methanesulfonate;hydrochloride
CID 19802057
2-[[(2R,3R)-2,3-dihydroxy-4-(2-methylsulfonyloxyethylamino)butyl]amino]ethyl methanesulfonate
CID 6336301
3,7-dimethyloctyl methanesulfonate
CID 77230634

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-chloro-3-hydroxybutyl] methanesulfonate?
The IUPAC name of [(3S)-4-chloro-3-hydroxybutyl] methanesulfonate (CID 10910602) is [(3S)-4-chloro-3-hydroxybutyl] methanesulfonate.
What is the SMILES notation for [(3S)-4-chloro-3-hydroxybutyl] methanesulfonate?
The canonical SMILES for [(3S)-4-chloro-3-hydroxybutyl] methanesulfonate is CS(=O)(=O)OCC[C@H](O)CCl.
What is the InChIKey of [(3S)-4-chloro-3-hydroxybutyl] methanesulfonate?
The InChIKey is QPDLBBFIGNMWNT-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H11ClO4S/c1-11(8,9)10-3-2-5(7)4-6/h5,7H,2-4H2,1H3/t5-/m0/s1.
What are the key properties of [(3S)-4-chloro-3-hydroxybutyl] methanesulfonate?
[(3S)-4-chloro-3-hydroxybutyl] methanesulfonate has a molecular weight of 202.66 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-chloro-3-hydroxybutyl] methanesulfonate is sourced from PubChem (CID 10910602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).