CID 174407083

C15H26O6S2 — CID 174407083

IUPAC—
SMILESCCCCCCCCCc1ccccc1O.O=S(O)S(=O)(=O)O
InChIInChI=1S/C15H24O.H2O5S2/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;1-6(2)7(3,4)5/h9-10,12-13,16H,2-8,11H2,1H3;(H,1,2)(H,3,4,5)
InChIKeyKKRPYUJNMAPSOF-UHFFFAOYSA-N
MW366.50 g/mol
LogP3.70
Rot. Bonds9

About CID 174407083

CID 174407083 (PubChem CID 174407083) has the molecular formula C15H26O6S2 and a molecular weight of 366.50 g/mol.

Molecular Properties

Compound NameCID 174407083
PubChem CID174407083
Molecular FormulaC15H26O6S2
Molecular Weight366.50 g/mol
Exact Mass366.12
IUPAC Name—
SMILESCCCCCCCCCc1ccccc1O.O=S(O)S(=O)(=O)O
InChIInChI=1S/C15H24O.H2O5S2/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;1-6(2)7(3,4)5/h9-10,12-13,16H,2-8,11H2,1H3;(H,1,2)(H,3,4,5)
InChIKeyKKRPYUJNMAPSOF-UHFFFAOYSA-N
XLogP3.70
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.50
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174407083?
The IUPAC name of CID 174407083 (CID 174407083) is not available.
What is the SMILES notation for CID 174407083?
The canonical SMILES for CID 174407083 is CCCCCCCCCc1ccccc1O.O=S(O)S(=O)(=O)O.
What is the InChIKey of CID 174407083?
The InChIKey is KKRPYUJNMAPSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O.H2O5S2/c1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;1-6(2)7(3,4)5/h9-10,12-13,16H,2-8,11H2,1H3;(H,1,2)(H,3,4,5).
What are the key properties of CID 174407083?
CID 174407083 has a molecular weight of 366.50 g/mol, XLogP of 3.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174407083 is sourced from PubChem (CID 174407083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).