(4-octoxyphenyl) methanesulfonate

C15H24O4S — CID 174582509

IUPAC(4-octoxyphenyl) methanesulfonate
SMILESCCCCCCCCOc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C15H24O4S/c1-3-4-5-6-7-8-13-18-14-9-11-15(12-10-14)19-20(2,16)17/h9-12H,3-8,13H2,1-2H3
InChIKeyNLHGANAMBVJLPM-UHFFFAOYSA-N
MW300.42 g/mol
LogP3.76
Rot. Bonds10

About (4-octoxyphenyl) methanesulfonate

(4-octoxyphenyl) methanesulfonate (PubChem CID 174582509) has the molecular formula C15H24O4S and a molecular weight of 300.42 g/mol. Its IUPAC name is (4-octoxyphenyl) methanesulfonate.

Molecular Properties

Compound Name(4-octoxyphenyl) methanesulfonate
PubChem CID174582509
Molecular FormulaC15H24O4S
Molecular Weight300.42 g/mol
Exact Mass300.14
IUPAC Name(4-octoxyphenyl) methanesulfonate
SMILESCCCCCCCCOc1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C15H24O4S/c1-3-4-5-6-7-8-13-18-14-9-11-15(12-10-14)19-20(2,16)17/h9-12H,3-8,13H2,1-2H3
InChIKeyNLHGANAMBVJLPM-UHFFFAOYSA-N
XLogP3.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dodecoxyphenyl) sulfamate
CID 22892934
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
(4-hexoxyphenyl) N,N-dimethylsulfamate
CID 22892949
(4-nonoxyphenyl) N,N-dimethylsulfamate
CID 22892920
1,4-dipentoxybenzene
CID 18314717
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
4-(4-heptoxyphenoxy)butane-1-sulfonic acid
CID 58983762
sodium 4-undecoxybenzenesulfonate
CID 139816425
[3-methylsulfonyloxy-2-(4-octadecoxyphenyl)propyl] methanesulfonate
CID 140623564
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl) methanesulfonate?
The IUPAC name of (4-octoxyphenyl) methanesulfonate (CID 174582509) is (4-octoxyphenyl) methanesulfonate.
What is the SMILES notation for (4-octoxyphenyl) methanesulfonate?
The canonical SMILES for (4-octoxyphenyl) methanesulfonate is CCCCCCCCOc1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of (4-octoxyphenyl) methanesulfonate?
The InChIKey is NLHGANAMBVJLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4S/c1-3-4-5-6-7-8-13-18-14-9-11-15(12-10-14)19-20(2,16)17/h9-12H,3-8,13H2,1-2H3.
What are the key properties of (4-octoxyphenyl) methanesulfonate?
(4-octoxyphenyl) methanesulfonate has a molecular weight of 300.42 g/mol, XLogP of 3.76, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl) methanesulfonate is sourced from PubChem (CID 174582509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).