2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol

C16H24O6S — CID 13467776

IUPAC2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol
SMILESCOCCOCOC1CC1(C(C)(C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O6S/c1-15(2,17)16(11-14(16)22-12-21-10-9-20-3)23(18,19)13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3
InChIKeyKTRVUFWDHPWAKE-UHFFFAOYSA-N
MW344.43 g/mol
LogP1.38
Rot. Bonds9

About 2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol

2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol (PubChem CID 13467776) has the molecular formula C16H24O6S and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol.

Molecular Properties

Compound Name2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol
PubChem CID13467776
Molecular FormulaC16H24O6S
Molecular Weight344.43 g/mol
Exact Mass344.13
IUPAC Name2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol
SMILESCOCCOCOC1CC1(C(C)(C)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H24O6S/c1-15(2,17)16(11-14(16)22-12-21-10-9-20-3)23(18,19)13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3
InChIKeyKTRVUFWDHPWAKE-UHFFFAOYSA-N
XLogP1.38
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R,4R,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 11824127
(E,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol
CID 134878537
(2R,3R)-2-(benzenesulfonyl)-3-[1-(2-methoxyethoxymethoxy)-2-methylpropyl]oxirane
CID 134937673
(2R,3R)-2-(benzenesulfonyl)-3-[(1S)-1-(2-methoxyethoxymethoxy)butyl]oxirane
CID 11078455
2-[(1S,2R)-2-(methoxymethoxy)cyclopropyl]ethylsulfonylbenzene
CID 21582985
2-[(1R,2R)-2-(methoxymethoxy)cyclopropyl]ethylsulfonylbenzene
CID 21582986
(1S)-1-[(2S)-2-(benzenesulfonyl)oxiran-2-yl]-2-methylpropan-1-ol
CID 101678269
(5S)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 59960409
(2S,5R)-2-(benzenesulfonylmethyl)-5-(dimethoxymethyl)-3,4-dimethyloxolan-2-ol
CID 145815673
(E,3S,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol
CID 9974671
(E,3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol
CID 10360028
lithium (3R,4S,5S)-1-(benzenesulfonyl)-5-(methoxymethoxy)-4,6-dimethylhept-1-en-3-ol
CID 10450411

Frequently Asked Questions

What is the IUPAC name of 2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol?
The IUPAC name of 2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol (CID 13467776) is 2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol.
What is the SMILES notation for 2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol?
The canonical SMILES for 2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol is COCCOCOC1CC1(C(C)(C)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol?
The InChIKey is KTRVUFWDHPWAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O6S/c1-15(2,17)16(11-14(16)22-12-21-10-9-20-3)23(18,19)13-7-5-4-6-8-13/h4-8,14,17H,9-12H2,1-3H3.
What are the key properties of 2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol?
2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol has a molecular weight of 344.43 g/mol, XLogP of 1.38, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(benzenesulfonyl)-2-(2-methoxyethoxymethoxy)cyclopropyl]propan-2-ol is sourced from PubChem (CID 13467776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).