(cycloheptylideneamino) benzenesulfonate

C13H17NO3S — CID 87078888

IUPAC(cycloheptylideneamino) benzenesulfonate
SMILESO=S(=O)(ON=C1CCCCCC1)c1ccccc1
InChIInChI=1S/C13H17NO3S/c15-18(16,13-10-6-3-7-11-13)17-14-12-8-4-1-2-5-9-12/h3,6-7,10-11H,1-2,4-5,8-9H2
InChIKeyYPTLNVSDGDWUAQ-UHFFFAOYSA-N
MW267.35 g/mol
LogP3.10
Rot. Bonds3

About (cycloheptylideneamino) benzenesulfonate

(cycloheptylideneamino) benzenesulfonate (PubChem CID 87078888) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (cycloheptylideneamino) benzenesulfonate.

Molecular Properties

Compound Name(cycloheptylideneamino) benzenesulfonate
PubChem CID87078888
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(cycloheptylideneamino) benzenesulfonate
SMILESO=S(=O)(ON=C1CCCCCC1)c1ccccc1
InChIInChI=1S/C13H17NO3S/c15-18(16,13-10-6-3-7-11-13)17-14-12-8-4-1-2-5-9-12/h3,6-7,10-11H,1-2,4-5,8-9H2
InChIKeyYPTLNVSDGDWUAQ-UHFFFAOYSA-N
XLogP3.10
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (cycloheptylideneamino) benzenesulfonate?
The IUPAC name of (cycloheptylideneamino) benzenesulfonate (CID 87078888) is (cycloheptylideneamino) benzenesulfonate.
What is the SMILES notation for (cycloheptylideneamino) benzenesulfonate?
The canonical SMILES for (cycloheptylideneamino) benzenesulfonate is O=S(=O)(ON=C1CCCCCC1)c1ccccc1.
What is the InChIKey of (cycloheptylideneamino) benzenesulfonate?
The InChIKey is YPTLNVSDGDWUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c15-18(16,13-10-6-3-7-11-13)17-14-12-8-4-1-2-5-9-12/h3,6-7,10-11H,1-2,4-5,8-9H2.
What are the key properties of (cycloheptylideneamino) benzenesulfonate?
(cycloheptylideneamino) benzenesulfonate has a molecular weight of 267.35 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (cycloheptylideneamino) benzenesulfonate is sourced from PubChem (CID 87078888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).