(cyclododecen-1-ylamino) benzenesulfonate

C18H27NO3S — CID 91037986

IUPAC(cyclododecen-1-ylamino) benzenesulfonate
SMILESO=S(=O)(ONC1=CCCCCCCCCCC1)c1ccccc1
InChIInChI=1S/C18H27NO3S/c20-23(21,18-15-11-8-12-16-18)22-19-17-13-9-6-4-2-1-3-5-7-10-14-17/h8,11-13,15-16,19H,1-7,9-10,14H2
InChIKeyQOYDXQHPPMUDMD-UHFFFAOYSA-N
MW337.48 g/mol
LogP4.70
Rot. Bonds4

About (cyclododecen-1-ylamino) benzenesulfonate

(cyclododecen-1-ylamino) benzenesulfonate (PubChem CID 91037986) has the molecular formula C18H27NO3S and a molecular weight of 337.48 g/mol. Its IUPAC name is (cyclododecen-1-ylamino) benzenesulfonate.

Molecular Properties

Compound Name(cyclododecen-1-ylamino) benzenesulfonate
PubChem CID91037986
Molecular FormulaC18H27NO3S
Molecular Weight337.48 g/mol
Exact Mass337.17
IUPAC Name(cyclododecen-1-ylamino) benzenesulfonate
SMILESO=S(=O)(ONC1=CCCCCCCCCCC1)c1ccccc1
InChIInChI=1S/C18H27NO3S/c20-23(21,18-15-11-8-12-16-18)22-19-17-13-9-6-4-2-1-3-5-7-10-14-17/h8,11-13,15-16,19H,1-7,9-10,14H2
InChIKeyQOYDXQHPPMUDMD-UHFFFAOYSA-N
XLogP4.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 54.70
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

(cycloocten-1-ylamino) benzenesulfonate
CID 91274866
(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 (cyclododecen-1-ylamino) benzenesulfonate?
The IUPAC name of (cyclododecen-1-ylamino) benzenesulfonate (CID 91037986) is (cyclododecen-1-ylamino) benzenesulfonate.
What is the SMILES notation for (cyclododecen-1-ylamino) benzenesulfonate?
The canonical SMILES for (cyclododecen-1-ylamino) benzenesulfonate is O=S(=O)(ONC1=CCCCCCCCCCC1)c1ccccc1.
What is the InChIKey of (cyclododecen-1-ylamino) benzenesulfonate?
The InChIKey is QOYDXQHPPMUDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3S/c20-23(21,18-15-11-8-12-16-18)22-19-17-13-9-6-4-2-1-3-5-7-10-14-17/h8,11-13,15-16,19H,1-7,9-10,14H2.
What are the key properties of (cyclododecen-1-ylamino) benzenesulfonate?
(cyclododecen-1-ylamino) benzenesulfonate has a molecular weight of 337.48 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclododecen-1-ylamino) benzenesulfonate is sourced from PubChem (CID 91037986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).