4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid

C16H23O7PS — CID 19705869

IUPAC4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid
SMILESO=P(O)(O)C(CCCc1cccc(OC2C=CCCC2)c1)S(=O)(=O)O
InChIInChI=1S/C16H23O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h2,4,6,8,10,12,14,16H,1,3,5,7,9,11H2,(H2,17,18,19)(H,20,21,22)
InChIKeyJTJYDTNOGCVAEG-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.89
Rot. Bonds8

About 4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid

4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid (PubChem CID 19705869) has the molecular formula C16H23O7PS and a molecular weight of 390.39 g/mol. Its IUPAC name is 4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid
PubChem CID19705869
Molecular FormulaC16H23O7PS
Molecular Weight390.39 g/mol
Exact Mass390.09
IUPAC Name4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid
SMILESO=P(O)(O)C(CCCc1cccc(OC2C=CCCC2)c1)S(=O)(=O)O
InChIInChI=1S/C16H23O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h2,4,6,8,10,12,14,16H,1,3,5,7,9,11H2,(H2,17,18,19)(H,20,21,22)
InChIKeyJTJYDTNOGCVAEG-UHFFFAOYSA-N
XLogP2.89
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid
CID 24748047
3-(3-cyclobutyloxyphenyl)propan-1-ol
CID 117294966
tripotassium;4-[3-(4-tert-butylphenoxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007735
N-[(3-cyclohex-2-en-1-yloxyphenyl)methyl]cyclopropanamine
CID 114619665
CID 173007672
CID 173007672
N-[(3-cyclohex-2-en-1-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 114619807
tripotassium;4-[3-(1-benzofuran-5-yloxy)phenyl]-1-phosphonobutane-1-sulfonic acid;hydride
CID 173007845
1-cyclohex-2-en-1-yloxy-3-methylbenzene
CID 91516514
3-(3-cyclobutyloxyphenyl)propan-1-amine
CID 117294096
1-diethoxyphosphoryl-4-[3-(2-phenoxyphenoxy)phenyl]butane-1-sulfonic acid
CID 10744873
potassium 4-[3-(2-fluorophenoxy)phenyl]-1-phosphonobutane-1-sulfonate
CID 24783691
1-[hydroxy-[3-(2-methylprop-1-enyl)phenyl]peroxyphosphoryl]-4-phenylbutane-1-sulfonic acid
CID 57311418

Frequently Asked Questions

What is the IUPAC name of 4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid?
The IUPAC name of 4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid (CID 19705869) is 4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid.
What is the SMILES notation for 4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid?
The canonical SMILES for 4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid is O=P(O)(O)C(CCCc1cccc(OC2C=CCCC2)c1)S(=O)(=O)O.
What is the InChIKey of 4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid?
The InChIKey is JTJYDTNOGCVAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h2,4,6,8,10,12,14,16H,1,3,5,7,9,11H2,(H2,17,18,19)(H,20,21,22).
What are the key properties of 4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid?
4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid has a molecular weight of 390.39 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyclohex-2-en-1-yloxyphenyl)-1-phosphonobutane-1-sulfonic acid is sourced from PubChem (CID 19705869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).