(3-chloro-1-phenylpropyl) methyl sulfate

C10H13ClO4S — CID 58088623

IUPAC(3-chloro-1-phenylpropyl) methyl sulfate
SMILESCOS(=O)(=O)OC(CCCl)c1ccccc1
InChIInChI=1S/C10H13ClO4S/c1-14-16(12,13)15-10(7-8-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyRPECVONCUYJDTR-UHFFFAOYSA-N
MW264.73 g/mol
LogP2.26
Rot. Bonds6

About (3-chloro-1-phenylpropyl) methyl sulfate

(3-chloro-1-phenylpropyl) methyl sulfate (PubChem CID 58088623) has the molecular formula C10H13ClO4S and a molecular weight of 264.73 g/mol. Its IUPAC name is (3-chloro-1-phenylpropyl) methyl sulfate.

Molecular Properties

Compound Name(3-chloro-1-phenylpropyl) methyl sulfate
PubChem CID58088623
Molecular FormulaC10H13ClO4S
Molecular Weight264.73 g/mol
Exact Mass264.02
IUPAC Name(3-chloro-1-phenylpropyl) methyl sulfate
SMILESCOS(=O)(=O)OC(CCCl)c1ccccc1
InChIInChI=1S/C10H13ClO4S/c1-14-16(12,13)15-10(7-8-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyRPECVONCUYJDTR-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.73
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-1-phenylpropyl) butanoate
CID 11230207
1-(3-chloro-1-phenylpropoxy)-2-methylbenzene
CID 14054163
4-chlorobutan-2-ylbenzene
CID 570466
1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437
1-(3-chloro-1-phenylpropoxy)-2-(trifluoromethyl)benzene
CID 14519553
1-phosphanylsulfonyloxypropylbenzene
CID 174794553
4-(3-chloro-1-phenylpropoxy)benzoyl chloride
CID 18677834
1-phenylpent-4-enyl 4-methylbenzenesulfonate
CID 11174533
1-(3-chloro-1-phenylpropoxy)-3-ethylbenzene
CID 112501878
N-(3-chloro-1-phenylpropyl)-4-methylbenzenesulfonamide
CID 4961653
1-chloro-4-[(1R)-3-chloro-1-phenoxypropyl]benzene
CID 39380952
5-chloropentan-2-ylbenzene
CID 524354

Frequently Asked Questions

What is the IUPAC name of (3-chloro-1-phenylpropyl) methyl sulfate?
The IUPAC name of (3-chloro-1-phenylpropyl) methyl sulfate (CID 58088623) is (3-chloro-1-phenylpropyl) methyl sulfate.
What is the SMILES notation for (3-chloro-1-phenylpropyl) methyl sulfate?
The canonical SMILES for (3-chloro-1-phenylpropyl) methyl sulfate is COS(=O)(=O)OC(CCCl)c1ccccc1.
What is the InChIKey of (3-chloro-1-phenylpropyl) methyl sulfate?
The InChIKey is RPECVONCUYJDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClO4S/c1-14-16(12,13)15-10(7-8-11)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3.
What are the key properties of (3-chloro-1-phenylpropyl) methyl sulfate?
(3-chloro-1-phenylpropyl) methyl sulfate has a molecular weight of 264.73 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1-phenylpropyl) methyl sulfate is sourced from PubChem (CID 58088623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).