CID 72515228

C19H24NO6S2- — CID 72515228

IUPAC—
SMILESCCCCOc1ccc(-c2ccc(S(=O)(=O)/N=[S-](=O)/OCCOC)cc2)cc1
InChIInChI=1S/C19H24NO6S2/c1-3-4-13-25-18-9-5-16(6-10-18)17-7-11-19(12-8-17)28(22,23)20-27(21)26-15-14-24-2/h5-12H,3-4,13-15H2,1-2H3/q-1
InChIKeyDAJWHMBJQXNBDR-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.95
Rot. Bonds11

About CID 72515228

CID 72515228 (PubChem CID 72515228) has the molecular formula C19H24NO6S2- and a molecular weight of 426.54 g/mol.

Molecular Properties

Compound NameCID 72515228
PubChem CID72515228
Molecular FormulaC19H24NO6S2-
Molecular Weight426.54 g/mol
Exact Mass426.11
IUPAC Name—
SMILESCCCCOc1ccc(-c2ccc(S(=O)(=O)/N=[S-](=O)/OCCOC)cc2)cc1
InChIInChI=1S/C19H24NO6S2/c1-3-4-13-25-18-9-5-16(6-10-18)17-7-11-19(12-8-17)28(22,23)20-27(21)26-15-14-24-2/h5-12H,3-4,13-15H2,1-2H3/q-1
InChIKeyDAJWHMBJQXNBDR-UHFFFAOYSA-N
XLogP3.95
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-[(4-butoxyphenyl)diazenyl]benzenesulfonamide
CID 3089332
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
4-(2-methoxyethoxy)benzenesulfonyl fluoride
CID 98661024
1-(6-methoxyhexoxy)-4-[4-(6-methoxyhexoxy)phenyl]sulfonylbenzene
CID 58939456
3-[4-(4-methoxyphenyl)phenoxy]propane-1-sulfonate
CID 101477557
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
1-pentoxy-4-(trifluoromethylsulfonyl)benzene
CID 121373523
sodium 4-undecoxybenzenesulfonate
CID 139816425
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
1-(2-methoxyethoxy)-4-phenylbenzene
CID 20582782
N-(1-aminohexan-2-yl)-4-(2-methoxyethoxy)benzenesulfonamide;hydrochloride
CID 119993050

Frequently Asked Questions

What is the IUPAC name of CID 72515228?
The IUPAC name of CID 72515228 (CID 72515228) is not available.
What is the SMILES notation for CID 72515228?
The canonical SMILES for CID 72515228 is CCCCOc1ccc(-c2ccc(S(=O)(=O)/N=[S-](=O)/OCCOC)cc2)cc1.
What is the InChIKey of CID 72515228?
The InChIKey is DAJWHMBJQXNBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24NO6S2/c1-3-4-13-25-18-9-5-16(6-10-18)17-7-11-19(12-8-17)28(22,23)20-27(21)26-15-14-24-2/h5-12H,3-4,13-15H2,1-2H3/q-1.
What are the key properties of CID 72515228?
CID 72515228 has a molecular weight of 426.54 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 72515228 is sourced from PubChem (CID 72515228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).