3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate

C30H48O6S2-2 — CID 21424488

IUPAC3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate
SMILESCCCCCC(O)CCSC(CC)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(CC)SCCC(O)CCCCC
InChIInChI=1S/C30H50O6S2/c1-5-9-11-13-21(31)17-19-37-25(7-3)23-15-16-24(29(33)34)28(30(35)36)27(23)26(8-4)38-20-18-22(32)14-12-10-6-2/h15-16,21-22,25-26,31-32H,5-14,17-20H2,1-4H3,(H,33,34)(H,35,36)/p-2
InChIKeyRMABZHWOTHOLTC-UHFFFAOYSA-L
MW568.84 g/mol
LogP5.44
Rot. Bonds22

About 3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate

3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate (PubChem CID 21424488) has the molecular formula C30H48O6S2-2 and a molecular weight of 568.84 g/mol. Its IUPAC name is 3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate.

Molecular Properties

Compound Name3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate
PubChem CID21424488
Molecular FormulaC30H48O6S2-2
Molecular Weight568.84 g/mol
Exact Mass568.29
IUPAC Name3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate
SMILESCCCCCC(O)CCSC(CC)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(CC)SCCC(O)CCCCC
InChIInChI=1S/C30H50O6S2/c1-5-9-11-13-21(31)17-19-37-25(7-3)23-15-16-24(29(33)34)28(30(35)36)27(23)26(8-4)38-20-18-22(32)14-12-10-6-2/h15-16,21-22,25-26,31-32H,5-14,17-20H2,1-4H3,(H,33,34)(H,35,36)/p-2
InChIKeyRMABZHWOTHOLTC-UHFFFAOYSA-L
XLogP5.44
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis[1-(3-carboxypentylsulfanyl)propyl]phthalate
CID 21424417
3,4-bis(6-methylheptan-3-yl)phthalate
CID 71436144
2-icosan-9-ylbenzoate
CID 23205653
2-(1-hydroxypentyl)benzoate
CID 23069675
5-hydroxyoctadecanoate
CID 126456525
3,4-bis(3-propylsulfanylpropyl)phthalate
CID 21424475
Sodium 2-(alpha-hydroxypentyl)benzoate
CID 86602306
(3S)-3-hydroxyoctanoate
CID 86308677
nonacosane-7,20-diol
CID 174949468
(7R)-hexatriacontan-7-ol
CID 88529159
tetracosan-6-ol
CID 154265400
icosan-9-ol
CID 11983377

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate?
The IUPAC name of 3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate (CID 21424488) is 3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate.
What is the SMILES notation for 3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate?
The canonical SMILES for 3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate is CCCCCC(O)CCSC(CC)c1ccc(C(=O)[O-])c(C(=O)[O-])c1C(CC)SCCC(O)CCCCC.
What is the InChIKey of 3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate?
The InChIKey is RMABZHWOTHOLTC-UHFFFAOYSA-L. The full InChI is InChI=1S/C30H50O6S2/c1-5-9-11-13-21(31)17-19-37-25(7-3)23-15-16-24(29(33)34)28(30(35)36)27(23)26(8-4)38-20-18-22(32)14-12-10-6-2/h15-16,21-22,25-26,31-32H,5-14,17-20H2,1-4H3,(H,33,34)(H,35,36)/p-2.
What are the key properties of 3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate?
3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate has a molecular weight of 568.84 g/mol, XLogP of 5.44, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[1-(3-hydroxyoctylsulfanyl)propyl]phthalate is sourced from PubChem (CID 21424488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).