1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate

C21H35O3S- — CID 91223415

IUPAC1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate
SMILESCC(C)S(=O)[O-].CCCCCCc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C18H28O.C3H8O2S/c1-2-3-4-6-9-16-12-14-18(15-13-16)19-17-10-7-5-8-11-17;1-3(2)6(4)5/h12-15,17H,2-11H2,1H3;3H,1-2H3,(H,4,5)/p-1
InChIKeyDPGKTUHMNOITCJ-UHFFFAOYSA-M
MW367.58 g/mol
LogP5.79
Rot. Bonds8

About 1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate

1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate (PubChem CID 91223415) has the molecular formula C21H35O3S- and a molecular weight of 367.58 g/mol. Its IUPAC name is 1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate.

Molecular Properties

Compound Name1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate
PubChem CID91223415
Molecular FormulaC21H35O3S-
Molecular Weight367.58 g/mol
Exact Mass367.23
IUPAC Name1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate
SMILESCC(C)S(=O)[O-].CCCCCCc1ccc(OC2CCCCC2)cc1
InChIInChI=1S/C18H28O.C3H8O2S/c1-2-3-4-6-9-16-12-14-18(15-13-16)19-17-10-7-5-8-11-17;1-3(2)6(4)5/h12-15,17H,2-11H2,1H3;3H,1-2H3,(H,4,5)/p-1
InChIKeyDPGKTUHMNOITCJ-UHFFFAOYSA-M
XLogP5.79
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.58
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-cyclododecyloxyphenyl)-5-decylpyridine
CID 67763246
1-cyclobutyloxy-4-propylbenzene
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CID 57132497
(4-heptadecylphenyl) sulfite
CID 66608817
lithium (4-dodecylphenyl) sulfite
CID 175083006
3-(4-cyclopentyloxyphenyl)-N-methylpropan-1-amine
CID 95449970
4-(4-cyclopentyloxyphenyl)butan-2-amine
CID 16782847
potassium;hydride;(4-pentadecylphenyl) sulfite
CID 174478368
4-(4-cyclohexyloxyphenyl)-N-methylbutan-2-amine
CID 43279731
(4-cyclohexylphenyl) (4-nonylphenyl) carbonate
CID 175454006
5-(4-nonylphenoxy)cyclopentene-1-carboxylic acid
CID 123356304
ethyl 3-(4-octylphenoxy)cyclopentane-1-carboxylate
CID 150842881

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate?
The IUPAC name of 1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate (CID 91223415) is 1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate.
What is the SMILES notation for 1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate?
The canonical SMILES for 1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate is CC(C)S(=O)[O-].CCCCCCc1ccc(OC2CCCCC2)cc1.
What is the InChIKey of 1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate?
The InChIKey is DPGKTUHMNOITCJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H28O.C3H8O2S/c1-2-3-4-6-9-16-12-14-18(15-13-16)19-17-10-7-5-8-11-17;1-3(2)6(4)5/h12-15,17H,2-11H2,1H3;3H,1-2H3,(H,4,5)/p-1.
What are the key properties of 1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate?
1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate has a molecular weight of 367.58 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxy-4-hexylbenzene;propane-2-sulfinate is sourced from PubChem (CID 91223415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).