[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate

C10H13ClO4S — CID 88751491

IUPAC[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](CO)CCl)cc1
InChIInChI=1S/C10H13ClO4S/c1-8-2-4-10(5-3-8)16(13,14)15-9(6-11)7-12/h2-5,9,12H,6-7H2,1H3/t9-/m0/s1
InChIKeyVSIAAEOUSBBYQP-VIFPVBQESA-N
MW264.73 g/mol
LogP1.30
Rot. Bonds5

About [(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate

[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate (PubChem CID 88751491) has the molecular formula C10H13ClO4S and a molecular weight of 264.73 g/mol. Its IUPAC name is [(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate
PubChem CID88751491
Molecular FormulaC10H13ClO4S
Molecular Weight264.73 g/mol
Exact Mass264.02
IUPAC Name[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H](CO)CCl)cc1
InChIInChI=1S/C10H13ClO4S/c1-8-2-4-10(5-3-8)16(13,14)15-9(6-11)7-12/h2-5,9,12H,6-7H2,1H3/t9-/m0/s1
InChIKeyVSIAAEOUSBBYQP-VIFPVBQESA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 51.30
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

[(2R,3S,4R,5R)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525547
[(2R,3S,4R,5S)-1,3,4,6-tetrahydroxy-5-(4-methylphenyl)sulfonyloxyhexan-2-yl] 4-methylbenzenesulfonate
CID 98525545
[4-(hydroxymethyl)-2,5-dimethylhexan-3-yl] 4-methylbenzenesulfonate
CID 87937085
1-(3,5-dichlorophenyl)ethyl 4-methylbenzenesulfonate
CID 90462706
[(2S,5R,6R,9S)-1,2,9,10-tetrahydroxy-6-(4-methylphenyl)sulfonyloxydecan-5-yl] 4-methylbenzenesulfonate
CID 11060647
1-(4-methylphenyl)sulfonyloxyethyl 4-methylbenzenesulfonate
CID 54380954
2-(4-methylphenyl)sulfonyloxybutyl 4-methylbenzenesulfonate
CID 11112108
1-(4-hydroxyphenyl)ethyl 4-methylbenzenesulfonate
CID 150596154
[(1R)-2-bromo-1-hydroxyethyl] 4-methylbenzenesulfonate
CID 134933987
1-(3-chlorophenyl)ethyl 4-methylbenzenesulfonate
CID 102213443
[(2S)-4-methylpentan-2-yl] 4-methylbenzenesulfonate
CID 126764418
4-methylpentan-2-yl 4-methylbenzenesulfonate
CID 11021507

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate (CID 88751491) is [(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H](CO)CCl)cc1.
What is the InChIKey of [(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate?
The InChIKey is VSIAAEOUSBBYQP-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13ClO4S/c1-8-2-4-10(5-3-8)16(13,14)15-9(6-11)7-12/h2-5,9,12H,6-7H2,1H3/t9-/m0/s1.
What are the key properties of [(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate?
[(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate has a molecular weight of 264.73 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-chloro-3-hydroxypropan-2-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 88751491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).