morpholin-4-yl 4-(4-methylhexyl)benzenesulfinate

C17H27NO3S — CID 54074163

IUPACmorpholin-4-yl 4-(4-methylhexyl)benzenesulfinate
SMILESCCC(C)CCCc1ccc(S(=O)ON2CCOCC2)cc1
InChIInChI=1S/C17H27NO3S/c1-3-15(2)5-4-6-16-7-9-17(10-8-16)22(19)21-18-11-13-20-14-12-18/h7-10,15H,3-6,11-14H2,1-2H3
InChIKeyMINNMKVZHWMECX-UHFFFAOYSA-N
MW325.47 g/mol
LogP3.34
Rot. Bonds8

About morpholin-4-yl 4-(4-methylhexyl)benzenesulfinate

morpholin-4-yl 4-(4-methylhexyl)benzenesulfinate (PubChem CID 54074163) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is morpholin-4-yl 4-(4-methylhexyl)benzenesulfinate.

Molecular Properties

Compound Namemorpholin-4-yl 4-(4-methylhexyl)benzenesulfinate
PubChem CID54074163
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Namemorpholin-4-yl 4-(4-methylhexyl)benzenesulfinate
SMILESCCC(C)CCCc1ccc(S(=O)ON2CCOCC2)cc1
InChIInChI=1S/C17H27NO3S/c1-3-15(2)5-4-6-16-7-9-17(10-8-16)22(19)21-18-11-13-20-14-12-18/h7-10,15H,3-6,11-14H2,1-2H3
InChIKeyMINNMKVZHWMECX-UHFFFAOYSA-N
XLogP3.34
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-bis(4-methylhexyl)benzene
CID 145016441
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
4-(3-morpholin-4-ylbutyl)phenol
CID 2846721
[4-(4-methylhexyl)phenyl]methanesulfonic acid
CID 88519728
1,3,5-tris(4-methylhexyl)benzene
CID 101071559
4-[4-(4-methoxyphenyl)butan-2-yl]morpholine
CID 2846261
4-[3-(4-propan-2-ylphenyl)propyl]morpholine
CID 146185786
4-(3-methylpentyl)phenol
CID 57225129
5-methylheptylbenzene
CID 564254
4-[(3S)-3-methylpentyl]morpholine
CID 167092878
4-(4-hexylphenyl)sulfonylmorpholine
CID 84557725
4-(4-morpholin-4-ylphenyl)butan-2-amine
CID 23009589

Frequently Asked Questions

What is the IUPAC name of morpholin-4-yl 4-(4-methylhexyl)benzenesulfinate?
The IUPAC name of morpholin-4-yl 4-(4-methylhexyl)benzenesulfinate (CID 54074163) is morpholin-4-yl 4-(4-methylhexyl)benzenesulfinate.
What is the SMILES notation for morpholin-4-yl 4-(4-methylhexyl)benzenesulfinate?
The canonical SMILES for morpholin-4-yl 4-(4-methylhexyl)benzenesulfinate is CCC(C)CCCc1ccc(S(=O)ON2CCOCC2)cc1.
What is the InChIKey of morpholin-4-yl 4-(4-methylhexyl)benzenesulfinate?
The InChIKey is MINNMKVZHWMECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-3-15(2)5-4-6-16-7-9-17(10-8-16)22(19)21-18-11-13-20-14-12-18/h7-10,15H,3-6,11-14H2,1-2H3.
What are the key properties of morpholin-4-yl 4-(4-methylhexyl)benzenesulfinate?
morpholin-4-yl 4-(4-methylhexyl)benzenesulfinate has a molecular weight of 325.47 g/mol, XLogP of 3.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl 4-(4-methylhexyl)benzenesulfinate is sourced from PubChem (CID 54074163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).