heptyl 2-nitrobenzenesulfonate

C13H19NO5S — CID 19702404

IUPACheptyl 2-nitrobenzenesulfonate
SMILESCCCCCCCOS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO5S/c1-2-3-4-5-8-11-19-20(17,18)13-10-7-6-9-12(13)14(15)16/h6-7,9-10H,2-5,8,11H2,1H3
InChIKeySFRLLIFDEXYZGW-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.27
Rot. Bonds9

About heptyl 2-nitrobenzenesulfonate

heptyl 2-nitrobenzenesulfonate (PubChem CID 19702404) has the molecular formula C13H19NO5S and a molecular weight of 301.36 g/mol. Its IUPAC name is heptyl 2-nitrobenzenesulfonate.

Molecular Properties

Compound Nameheptyl 2-nitrobenzenesulfonate
PubChem CID19702404
Molecular FormulaC13H19NO5S
Molecular Weight301.36 g/mol
Exact Mass301.10
IUPAC Nameheptyl 2-nitrobenzenesulfonate
SMILESCCCCCCCOS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H19NO5S/c1-2-3-4-5-8-11-19-20(17,18)13-10-7-6-9-12(13)14(15)16/h6-7,9-10H,2-5,8,11H2,1H3
InChIKeySFRLLIFDEXYZGW-UHFFFAOYSA-N
XLogP3.27
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

tridecyl 2-methylbenzenesulfonate
CID 173454644
CID 173257865
CID 173257865
tetracosyl naphthalene-1-sulfonate
CID 158617627
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
CID 160937661
CID 160937661
octadecyl 2,3-dimethylbenzenesulfonate
CID 57356383
calcium;decyl naphthalene-1-sulfonate;hydride
CID 175405341
calcium;dodecyl naphthalene-1-sulfonate;hydride
CID 173445411
sodium;hydride;octyl naphthalene-1-sulfonate
CID 173042835
CID 172858891
CID 172858891
CID 159146829
CID 159146829
CID 161209831
CID 161209831

Frequently Asked Questions

What is the IUPAC name of heptyl 2-nitrobenzenesulfonate?
The IUPAC name of heptyl 2-nitrobenzenesulfonate (CID 19702404) is heptyl 2-nitrobenzenesulfonate.
What is the SMILES notation for heptyl 2-nitrobenzenesulfonate?
The canonical SMILES for heptyl 2-nitrobenzenesulfonate is CCCCCCCOS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of heptyl 2-nitrobenzenesulfonate?
The InChIKey is SFRLLIFDEXYZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5S/c1-2-3-4-5-8-11-19-20(17,18)13-10-7-6-9-12(13)14(15)16/h6-7,9-10H,2-5,8,11H2,1H3.
What are the key properties of heptyl 2-nitrobenzenesulfonate?
heptyl 2-nitrobenzenesulfonate has a molecular weight of 301.36 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-nitrobenzenesulfonate is sourced from PubChem (CID 19702404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).