(cycloocten-1-ylamino) benzenesulfonate

C14H19NO3S — CID 91274866

IUPAC(cycloocten-1-ylamino) benzenesulfonate
SMILESO=S(=O)(ONC1=CCCCCCC1)c1ccccc1
InChIInChI=1S/C14H19NO3S/c16-19(17,14-11-7-4-8-12-14)18-15-13-9-5-2-1-3-6-10-13/h4,7-9,11-12,15H,1-3,5-6,10H2
InChIKeyBMOHQSGHHNORFN-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.13
Rot. Bonds4

About (cycloocten-1-ylamino) benzenesulfonate

(cycloocten-1-ylamino) benzenesulfonate (PubChem CID 91274866) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (cycloocten-1-ylamino) benzenesulfonate.

Molecular Properties

Compound Name(cycloocten-1-ylamino) benzenesulfonate
PubChem CID91274866
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(cycloocten-1-ylamino) benzenesulfonate
SMILESO=S(=O)(ONC1=CCCCCCC1)c1ccccc1
InChIInChI=1S/C14H19NO3S/c16-19(17,14-11-7-4-8-12-14)18-15-13-9-5-2-1-3-6-10-13/h4,7-9,11-12,15H,1-3,5-6,10H2
InChIKeyBMOHQSGHHNORFN-UHFFFAOYSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(cyclododecen-1-ylamino) benzenesulfonate
CID 91037986
(cyclohexen-1-ylamino) benzenesulfonate
CID 91196759
[[6-(benzenesulfonyloxyamino)cyclohexa-1,5-dien-1-yl]amino] benzenesulfonate
CID 91405583
1-(cyclohexen-1-yl)-2-phenylhydrazine
CID 54141218
N'-(cyclohexen-1-yl)-2-phenoxyacetohydrazide
CID 4621301
1,2-di(cyclohexen-1-yl)hydrazine
CID 162410635
(cyclohexen-1-ylamino) N-(2,6-dimethylphenyl)carbamate
CID 117060208
(2-fluoroanilino) benzenesulfonate
CID 57261347
(cycloheptylideneamino) benzenesulfonate
CID 87078888
cyclooctyl benzenesulfonate
CID 89439910
N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine
CID 90930542
3-(cyclohexen-1-ylamino)oxypropanoic acid
CID 57306132

Frequently Asked Questions

What is the IUPAC name of (cycloocten-1-ylamino) benzenesulfonate?
The IUPAC name of (cycloocten-1-ylamino) benzenesulfonate (CID 91274866) is (cycloocten-1-ylamino) benzenesulfonate.
What is the SMILES notation for (cycloocten-1-ylamino) benzenesulfonate?
The canonical SMILES for (cycloocten-1-ylamino) benzenesulfonate is O=S(=O)(ONC1=CCCCCCC1)c1ccccc1.
What is the InChIKey of (cycloocten-1-ylamino) benzenesulfonate?
The InChIKey is BMOHQSGHHNORFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c16-19(17,14-11-7-4-8-12-14)18-15-13-9-5-2-1-3-6-10-13/h4,7-9,11-12,15H,1-3,5-6,10H2.
What are the key properties of (cycloocten-1-ylamino) benzenesulfonate?
(cycloocten-1-ylamino) benzenesulfonate has a molecular weight of 281.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (cycloocten-1-ylamino) benzenesulfonate is sourced from PubChem (CID 91274866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).