8-(4-nitrophenoxy)octyl methanesulfonate

C15H23NO6S — CID 177068019

IUPAC8-(4-nitrophenoxy)octyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H23NO6S/c1-23(19,20)22-13-7-5-3-2-4-6-12-21-15-10-8-14(9-11-15)16(17)18/h8-11H,2-7,12-13H2,1H3
InChIKeyCHXDGSSBBIEBBO-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.29
Rot. Bonds12

About 8-(4-nitrophenoxy)octyl methanesulfonate

8-(4-nitrophenoxy)octyl methanesulfonate (PubChem CID 177068019) has the molecular formula C15H23NO6S and a molecular weight of 345.42 g/mol. Its IUPAC name is 8-(4-nitrophenoxy)octyl methanesulfonate.

Molecular Properties

Compound Name8-(4-nitrophenoxy)octyl methanesulfonate
PubChem CID177068019
Molecular FormulaC15H23NO6S
Molecular Weight345.42 g/mol
Exact Mass345.12
IUPAC Name8-(4-nitrophenoxy)octyl methanesulfonate
SMILESCS(=O)(=O)OCCCCCCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H23NO6S/c1-23(19,20)22-13-7-5-3-2-4-6-12-21-15-10-8-14(9-11-15)16(17)18/h8-11H,2-7,12-13H2,1H3
InChIKeyCHXDGSSBBIEBBO-UHFFFAOYSA-N
XLogP3.29
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-nitro-4-octadecoxybenzene
CID 4258205
(4-nitrophenyl)-[4-[8-[4-[(4-nitrophenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 102425996
2-(4-nitrophenyl)ethyl methanesulfonate
CID 12942079
6-[(4-nitrobenzoyl)amino]hexyl methanesulfonate
CID 101182863
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688
3-(4-nitrophenoxy)propane-1-sulfonic acid
CID 3017110
formic acid;1-hexoxy-4-nitrobenzene
CID 171658812
2-[4-(2-methylsulfonyloxyethoxy)phenoxy]ethyl methanesulfonate
CID 11121773
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
methyl 10-(4-nitrophenoxy)decanoate
CID 100972359
1-nitro-4-(5-propan-2-ylsulfanylpentoxy)benzene
CID 2232581

Frequently Asked Questions

What is the IUPAC name of 8-(4-nitrophenoxy)octyl methanesulfonate?
The IUPAC name of 8-(4-nitrophenoxy)octyl methanesulfonate (CID 177068019) is 8-(4-nitrophenoxy)octyl methanesulfonate.
What is the SMILES notation for 8-(4-nitrophenoxy)octyl methanesulfonate?
The canonical SMILES for 8-(4-nitrophenoxy)octyl methanesulfonate is CS(=O)(=O)OCCCCCCCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 8-(4-nitrophenoxy)octyl methanesulfonate?
The InChIKey is CHXDGSSBBIEBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO6S/c1-23(19,20)22-13-7-5-3-2-4-6-12-21-15-10-8-14(9-11-15)16(17)18/h8-11H,2-7,12-13H2,1H3.
What are the key properties of 8-(4-nitrophenoxy)octyl methanesulfonate?
8-(4-nitrophenoxy)octyl methanesulfonate has a molecular weight of 345.42 g/mol, XLogP of 3.29, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-nitrophenoxy)octyl methanesulfonate is sourced from PubChem (CID 177068019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).