nitrooxy 4-pentylbenzenesulfonate

C11H15NO6S — CID 87993589

IUPACnitrooxy 4-pentylbenzenesulfonate
SMILESCCCCCc1ccc(S(=O)(=O)OO[N+](=O)[O-])cc1
InChIInChI=1S/C11H15NO6S/c1-2-3-4-5-10-6-8-11(9-7-10)19(15,16)18-17-12(13)14/h6-9H,2-5H2,1H3
InChIKeyFXNDAHVFLOJUBA-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.25
Rot. Bonds8

About nitrooxy 4-pentylbenzenesulfonate

nitrooxy 4-pentylbenzenesulfonate (PubChem CID 87993589) has the molecular formula C11H15NO6S and a molecular weight of 289.31 g/mol. Its IUPAC name is nitrooxy 4-pentylbenzenesulfonate.

Molecular Properties

Compound Namenitrooxy 4-pentylbenzenesulfonate
PubChem CID87993589
Molecular FormulaC11H15NO6S
Molecular Weight289.31 g/mol
Exact Mass289.06
IUPAC Namenitrooxy 4-pentylbenzenesulfonate
SMILESCCCCCc1ccc(S(=O)(=O)OO[N+](=O)[O-])cc1
InChIInChI=1S/C11H15NO6S/c1-2-3-4-5-10-6-8-11(9-7-10)19(15,16)18-17-12(13)14/h6-9H,2-5H2,1H3
InChIKeyFXNDAHVFLOJUBA-UHFFFAOYSA-N
XLogP2.25
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.25
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': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

butyl 4-hexadecylbenzenesulfonate
CID 57158675
4-octatriacontylbenzenesulfonic acid
CID 101306527
4-pentatetracontylbenzenesulfonic acid
CID 101306652
4-heptacosylbenzenesulfonic acid
CID 101306334
1-[dihydroxy(oxido)azaniumyl]sulfonyl-4-hexylbenzene
CID 87875685
potassium 4-pentylbenzenesulfonate
CID 23687480
4-nonylbenzenesulfonate
CID 15764481
4-icosylbenzenesulfonate
CID 59513322
sodium;4-hexadecylbenzenesulfonic acid;hydride
CID 173423984
potassium 4-tetratriacontylbenzenesulfonate
CID 101306457
calcium bis(4-nonatriacontylbenzenesulfonate)
CID 101306547
azanium 4-tridecylbenzenesulfonate
CID 22833410

Frequently Asked Questions

What is the IUPAC name of nitrooxy 4-pentylbenzenesulfonate?
The IUPAC name of nitrooxy 4-pentylbenzenesulfonate (CID 87993589) is nitrooxy 4-pentylbenzenesulfonate.
What is the SMILES notation for nitrooxy 4-pentylbenzenesulfonate?
The canonical SMILES for nitrooxy 4-pentylbenzenesulfonate is CCCCCc1ccc(S(=O)(=O)OO[N+](=O)[O-])cc1.
What is the InChIKey of nitrooxy 4-pentylbenzenesulfonate?
The InChIKey is FXNDAHVFLOJUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S/c1-2-3-4-5-10-6-8-11(9-7-10)19(15,16)18-17-12(13)14/h6-9H,2-5H2,1H3.
What are the key properties of nitrooxy 4-pentylbenzenesulfonate?
nitrooxy 4-pentylbenzenesulfonate has a molecular weight of 289.31 g/mol, XLogP of 2.25, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nitrooxy 4-pentylbenzenesulfonate is sourced from PubChem (CID 87993589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).