2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate

C30H46O11S2 — CID 10651797

IUPAC2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate
SMILESCCCCC(COS(C)(=O)=O)Oc1ccccc1OCCOCCOc1ccccc1OC(CCCC)COS(C)(=O)=O
InChIInChI=1S/C30H46O11S2/c1-5-7-13-25(23-38-42(3,31)32)40-29-17-11-9-15-27(29)36-21-19-35-20-22-37-28-16-10-12-18-30(28)41-26(14-8-6-2)24-39-43(4,33)34/h9-12,15-18,25-26H,5-8,13-14,19-24H2,1-4H3
InChIKeyJORDUAVWNHUOIW-UHFFFAOYSA-N
MW646.82 g/mol
LogP4.99
Rot. Bonds24

About 2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate

2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate (PubChem CID 10651797) has the molecular formula C30H46O11S2 and a molecular weight of 646.82 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate
PubChem CID10651797
Molecular FormulaC30H46O11S2
Molecular Weight646.82 g/mol
Exact Mass646.25
IUPAC Name2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate
SMILESCCCCC(COS(C)(=O)=O)Oc1ccccc1OCCOCCOc1ccccc1OC(CCCC)COS(C)(=O)=O
InChIInChI=1S/C30H46O11S2/c1-5-7-13-25(23-38-42(3,31)32)40-29-17-11-9-15-27(29)36-21-19-35-20-22-37-28-16-10-12-18-30(28)41-26(14-8-6-2)24-39-43(4,33)34/h9-12,15-18,25-26H,5-8,13-14,19-24H2,1-4H3
InChIKeyJORDUAVWNHUOIW-UHFFFAOYSA-N
XLogP4.99
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.82
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[2-(2-butoxyethoxy)ethoxy]benzene
CID 12693817
1,2-bis[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]benzene
CID 118036044
1-(2-bromoethoxy)-2-[1-[2-(2-bromoethoxy)phenoxy]pentoxy]benzene
CID 70224687
2-[2-[2-[2-(1-carboxypentoxy)phenoxy]ethoxy]phenoxy]hexanoic acid
CID 15369029
2-[2-(2-naphthalen-1-yloxyheptoxy)ethoxy]ethyl dihydrogen phosphate
CID 152717239
2-[2-(2-naphthalen-1-yloxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 151025553
1,2-di(octan-3-yloxy)benzene
CID 168861859
(2-hexoxyphenyl)methyl methanesulfonate
CID 90319134
(2-decoxy-3-phenylmethoxypropyl) methanesulfonate
CID 118469001
2-(2-ethylphenoxy)ethyl methanesulfonate
CID 19809138
2-[2-(2-phenoxyheptadecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150437630
2-[2-(2-phenoxydodecoxy)ethoxy]ethyl dihydrogen phosphate
CID 150186674

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate?
The IUPAC name of 2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate (CID 10651797) is 2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate.
What is the SMILES notation for 2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate?
The canonical SMILES for 2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate is CCCCC(COS(C)(=O)=O)Oc1ccccc1OCCOCCOc1ccccc1OC(CCCC)COS(C)(=O)=O.
What is the InChIKey of 2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate?
The InChIKey is JORDUAVWNHUOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O11S2/c1-5-7-13-25(23-38-42(3,31)32)40-29-17-11-9-15-27(29)36-21-19-35-20-22-37-28-16-10-12-18-30(28)41-26(14-8-6-2)24-39-43(4,33)34/h9-12,15-18,25-26H,5-8,13-14,19-24H2,1-4H3.
What are the key properties of 2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate?
2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate has a molecular weight of 646.82 g/mol, XLogP of 4.99, 24 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-(1-methylsulfonyloxyhexan-2-yloxy)phenoxy]ethoxy]ethoxy]phenoxy]hexyl methanesulfonate is sourced from PubChem (CID 10651797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).