(1-chloro-2-fluorocyclohexyl) phenyl sulfate

C12H14ClFO4S — CID 150268860

IUPAC(1-chloro-2-fluorocyclohexyl) phenyl sulfate
SMILESO=S(=O)(Oc1ccccc1)OC1(Cl)CCCCC1F
InChIInChI=1S/C12H14ClFO4S/c13-12(9-5-4-8-11(12)14)18-19(15,16)17-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKeyGDDGQDNMWZXZBB-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.17
Rot. Bonds4

About (1-chloro-2-fluorocyclohexyl) phenyl sulfate

(1-chloro-2-fluorocyclohexyl) phenyl sulfate (PubChem CID 150268860) has the molecular formula C12H14ClFO4S and a molecular weight of 308.76 g/mol. Its IUPAC name is (1-chloro-2-fluorocyclohexyl) phenyl sulfate.

Molecular Properties

Compound Name(1-chloro-2-fluorocyclohexyl) phenyl sulfate
PubChem CID150268860
Molecular FormulaC12H14ClFO4S
Molecular Weight308.76 g/mol
Exact Mass308.03
IUPAC Name(1-chloro-2-fluorocyclohexyl) phenyl sulfate
SMILESO=S(=O)(Oc1ccccc1)OC1(Cl)CCCCC1F
InChIInChI=1S/C12H14ClFO4S/c13-12(9-5-4-8-11(12)14)18-19(15,16)17-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKeyGDDGQDNMWZXZBB-UHFFFAOYSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.17
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

phenyl N-cyclohexyl-N-phenoxysulfonylsulfamate
CID 56986396
fluoromethyl phenyl sulfate
CID 87154755
2-fluoro-1-phenylcyclohexane-1-carboxamide
CID 68810873
tert-butyl phenyl sulfate
CID 87155545
2-iodo-1-phenoxycyclohexane-1-sulfonamide
CID 139267010
phenyl 3-aminocyclohexane-1-sulfonate
CID 54204291
sodium phenyl sulfate
CID 23678346
7,7-dichloro-3-phenoxybicyclo[2.2.1]heptan-2-one
CID 91205718
1-fluoroethenyl phenyl sulfate
CID 87154768
1-acetamido-2-phenoxycyclohexane-1-carboxylic acid
CID 141044889
phenyl undecyl sulfate
CID 154488683
[3-(2-ethyl-1-hydroxycyclohexyl)phenyl] trifluoromethanesulfonate
CID 58912078

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-fluorocyclohexyl) phenyl sulfate?
The IUPAC name of (1-chloro-2-fluorocyclohexyl) phenyl sulfate (CID 150268860) is (1-chloro-2-fluorocyclohexyl) phenyl sulfate.
What is the SMILES notation for (1-chloro-2-fluorocyclohexyl) phenyl sulfate?
The canonical SMILES for (1-chloro-2-fluorocyclohexyl) phenyl sulfate is O=S(=O)(Oc1ccccc1)OC1(Cl)CCCCC1F.
What is the InChIKey of (1-chloro-2-fluorocyclohexyl) phenyl sulfate?
The InChIKey is GDDGQDNMWZXZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO4S/c13-12(9-5-4-8-11(12)14)18-19(15,16)17-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2.
What are the key properties of (1-chloro-2-fluorocyclohexyl) phenyl sulfate?
(1-chloro-2-fluorocyclohexyl) phenyl sulfate has a molecular weight of 308.76 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-fluorocyclohexyl) phenyl sulfate is sourced from PubChem (CID 150268860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).