[2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite

C18H19ClO4S — CID 70626143

IUPAC[2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite
SMILESO=S(O)OC1CCCCC1Oc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C18H19ClO4S/c19-15-12-14(13-6-2-1-3-7-13)10-11-16(15)22-17-8-4-5-9-18(17)23-24(20)21/h1-3,6-7,10-12,17-18H,4-5,8-9H2,(H,20,21)
InChIKeyHUQNFTCRQSHNDP-UHFFFAOYSA-N
MW366.87 g/mol
LogP4.85
Rot. Bonds5

About [2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite

[2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite (PubChem CID 70626143) has the molecular formula C18H19ClO4S and a molecular weight of 366.87 g/mol. Its IUPAC name is [2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite.

Molecular Properties

Compound Name[2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite
PubChem CID70626143
Molecular FormulaC18H19ClO4S
Molecular Weight366.87 g/mol
Exact Mass366.07
IUPAC Name[2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite
SMILESO=S(O)OC1CCCCC1Oc1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C18H19ClO4S/c19-15-12-14(13-6-2-1-3-7-13)10-11-16(15)22-17-8-4-5-9-18(17)23-24(20)21/h1-3,6-7,10-12,17-18H,4-5,8-9H2,(H,20,21)
InChIKeyHUQNFTCRQSHNDP-UHFFFAOYSA-N
XLogP4.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite?
The IUPAC name of [2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite (CID 70626143) is [2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite.
What is the SMILES notation for [2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite?
The canonical SMILES for [2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite is O=S(O)OC1CCCCC1Oc1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite?
The InChIKey is HUQNFTCRQSHNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO4S/c19-15-12-14(13-6-2-1-3-7-13)10-11-16(15)22-17-8-4-5-9-18(17)23-24(20)21/h1-3,6-7,10-12,17-18H,4-5,8-9H2,(H,20,21).
What are the key properties of [2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite?
[2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite has a molecular weight of 366.87 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-phenylphenoxy)cyclohexyl] hydrogen sulfite is sourced from PubChem (CID 70626143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).