[3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate

C29H52O7S2 — CID 140623564

IUPAC[3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(COS(C)(=O)=O)COS(C)(=O)=O)cc1
InChIInChI=1S/C29H52O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34-29-22-20-27(21-23-29)28(25-35-37(2,30)31)26-36-38(3,32)33/h20-23,28H,4-19,24-26H2,1-3H3
InChIKeyHVTYXUQMSCRMLJ-UHFFFAOYSA-N
MW576.86 g/mol
LogP7.36
Rot. Bonds25

About [3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate

[3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate (PubChem CID 140623564) has the molecular formula C29H52O7S2 and a molecular weight of 576.86 g/mol. Its IUPAC name is [3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate.

Molecular Properties

Compound Name[3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate
PubChem CID140623564
Molecular FormulaC29H52O7S2
Molecular Weight576.86 g/mol
Exact Mass576.32
IUPAC Name[3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(C(COS(C)(=O)=O)COS(C)(=O)=O)cc1
InChIInChI=1S/C29H52O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34-29-22-20-27(21-23-29)28(25-35-37(2,30)31)26-36-38(3,32)33/h20-23,28H,4-19,24-26H2,1-3H3
InChIKeyHVTYXUQMSCRMLJ-UHFFFAOYSA-N
XLogP7.36
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.86
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-octoxyphenyl) methanesulfonate
CID 174582509
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
(1R)-1-(4-nonoxyphenyl)ethanol
CID 78944579
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040
2-[4-[1-amino-3-(4-heptoxyphenyl)propan-2-yl]phenyl]-3-(4-heptoxyphenyl)propan-1-amine
CID 19885129
1-[1,2-dinitroso-2-(4-pentoxyphenyl)ethyl]-4-pentoxybenzene
CID 90819626
1,4-dipentoxybenzene
CID 18314717
2-[4-(4-octoxyphenyl)phenyl]propane-1,3-diol
CID 70414830
1,2-bis(4-octoxyphenyl)ethane-1,2-dithiol
CID 101102640
bis(4-octoxyphenyl)methanol
CID 139262063

Frequently Asked Questions

What is the IUPAC name of [3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate?
The IUPAC name of [3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate (CID 140623564) is [3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate.
What is the SMILES notation for [3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate?
The canonical SMILES for [3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate is CCCCCCCCCCCCCCCCCCOc1ccc(C(COS(C)(=O)=O)COS(C)(=O)=O)cc1.
What is the InChIKey of [3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate?
The InChIKey is HVTYXUQMSCRMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52O7S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-34-29-22-20-27(21-23-29)28(25-35-37(2,30)31)26-36-38(3,32)33/h20-23,28H,4-19,24-26H2,1-3H3.
What are the key properties of [3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate?
[3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate has a molecular weight of 576.86 g/mol, XLogP of 7.36, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate is sourced from PubChem (CID 140623564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).