(cyclohexen-1-ylamino) benzenesulfonate

C12H15NO3S — CID 91196759

IUPAC(cyclohexen-1-ylamino) benzenesulfonate
SMILESO=S(=O)(ONC1=CCCCC1)c1ccccc1
InChIInChI=1S/C12H15NO3S/c14-17(15,12-9-5-2-6-10-12)16-13-11-7-3-1-4-8-11/h2,5-7,9-10,13H,1,3-4,8H2
InChIKeyXRCZCJAMVNIEQQ-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.35
Rot. Bonds4

About (cyclohexen-1-ylamino) benzenesulfonate

(cyclohexen-1-ylamino) benzenesulfonate (PubChem CID 91196759) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (cyclohexen-1-ylamino) benzenesulfonate.

Molecular Properties

Compound Name(cyclohexen-1-ylamino) benzenesulfonate
PubChem CID91196759
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(cyclohexen-1-ylamino) benzenesulfonate
SMILESO=S(=O)(ONC1=CCCCC1)c1ccccc1
InChIInChI=1S/C12H15NO3S/c14-17(15,12-9-5-2-6-10-12)16-13-11-7-3-1-4-8-11/h2,5-7,9-10,13H,1,3-4,8H2
InChIKeyXRCZCJAMVNIEQQ-UHFFFAOYSA-N
XLogP2.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.35
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
(cycloocten-1-ylamino) benzenesulfonate
CID 91274866
[[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
3-(cyclohexen-1-ylamino)oxypropanoic acid
CID 57306132
(cycloheptylideneamino) benzenesulfonate
CID 87078888
cyclopenten-1-ylsulfonylbenzene
CID 580522
N-[[4,6-bis[(cycloocten-1-ylamino)oxy]-1,3,5-triazin-2-yl]oxy]cycloocten-1-amine
CID 90930542

Frequently Asked Questions

What is the IUPAC name of (cyclohexen-1-ylamino) benzenesulfonate?
The IUPAC name of (cyclohexen-1-ylamino) benzenesulfonate (CID 91196759) is (cyclohexen-1-ylamino) benzenesulfonate.
What is the SMILES notation for (cyclohexen-1-ylamino) benzenesulfonate?
The canonical SMILES for (cyclohexen-1-ylamino) benzenesulfonate is O=S(=O)(ONC1=CCCCC1)c1ccccc1.
What is the InChIKey of (cyclohexen-1-ylamino) benzenesulfonate?
The InChIKey is XRCZCJAMVNIEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-17(15,12-9-5-2-6-10-12)16-13-11-7-3-1-4-8-11/h2,5-7,9-10,13H,1,3-4,8H2.
What are the key properties of (cyclohexen-1-ylamino) benzenesulfonate?
(cyclohexen-1-ylamino) benzenesulfonate has a molecular weight of 253.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclohexen-1-ylamino) benzenesulfonate is sourced from PubChem (CID 91196759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).