methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate

C26H41NO5S2 — CID 46206080

IUPACmethyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate
SMILESCCCCCCCCC(C(O)CCCCCCCC(=O)OC)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C26H41NO5S2/c1-3-4-5-6-9-12-19-24(22(28)17-11-8-7-10-13-20-25(29)32-2)34(30,31)26-27-21-16-14-15-18-23(21)33-26/h14-16,18,22,24,28H,3-13,17,19-20H2,1-2H3
InChIKeyOOGLEVBHQKNVOD-UHFFFAOYSA-N
MW511.75 g/mol
LogP6.45
Rot. Bonds18

About methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate

methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate (PubChem CID 46206080) has the molecular formula C26H41NO5S2 and a molecular weight of 511.75 g/mol. Its IUPAC name is methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate.

Molecular Properties

Compound Namemethyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate
PubChem CID46206080
Molecular FormulaC26H41NO5S2
Molecular Weight511.75 g/mol
Exact Mass511.24
IUPAC Namemethyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate
SMILESCCCCCCCCC(C(O)CCCCCCCC(=O)OC)S(=O)(=O)c1nc2ccccc2s1
InChIInChI=1S/C26H41NO5S2/c1-3-4-5-6-9-12-19-24(22(28)17-11-8-7-10-13-20-25(29)32-2)34(30,31)26-27-21-16-14-15-18-23(21)33-26/h14-16,18,22,24,28H,3-13,17,19-20H2,1-2H3
InChIKeyOOGLEVBHQKNVOD-UHFFFAOYSA-N
XLogP6.45
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.75
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 10-hydroxy-9-methoxysulfonyloctadecanoate
CID 59156973
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl 5-(1,3-benzothiazol-2-yl)pentanoate
CID 18002644
1-(1,3-benzothiazol-2-yl)heptan-1-one
CID 166523778
1-methoxy-1-oxooctadecane-9,10-disulfonic acid
CID 88568512
2-(1-fluorobutylsulfonyl)-1,3-benzothiazole
CID 44605360
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
3-(1,3-benzothiazol-2-ylsulfonyl)-1,4-bis(phenylmethoxy)butan-2-ol
CID 46206407
sodium 10-(1,3-benzothiazol-2-ylsulfanyl)-9-hydroxyoctadecanoate
CID 101138311
methyl (2R)-3-(1,3-benzothiazol-2-ylsulfonyl)-2-methylpropanoate
CID 101477114
methyl 8-hydroxy-8-(2-pentoxy-3-pyridinyl)octanoate
CID 11588094
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789

Frequently Asked Questions

What is the IUPAC name of methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate?
The IUPAC name of methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate (CID 46206080) is methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate.
What is the SMILES notation for methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate?
The canonical SMILES for methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate is CCCCCCCCC(C(O)CCCCCCCC(=O)OC)S(=O)(=O)c1nc2ccccc2s1.
What is the InChIKey of methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate?
The InChIKey is OOGLEVBHQKNVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO5S2/c1-3-4-5-6-9-12-19-24(22(28)17-11-8-7-10-13-20-25(29)32-2)34(30,31)26-27-21-16-14-15-18-23(21)33-26/h14-16,18,22,24,28H,3-13,17,19-20H2,1-2H3.
What are the key properties of methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate?
methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate has a molecular weight of 511.75 g/mol, XLogP of 6.45, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-(1,3-benzothiazol-2-ylsulfonyl)-9-hydroxyoctadecanoate is sourced from PubChem (CID 46206080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).