(3S)-2-(benzenesulfonyl)undecane-1,3-diol

C17H28O4S — CID 134983534

IUPAC(3S)-2-(benzenesulfonyl)undecane-1,3-diol
SMILESCCCCCCCC[C@H](O)C(CO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H28O4S/c1-2-3-4-5-6-10-13-16(19)17(14-18)22(20,21)15-11-8-7-9-12-15/h7-9,11-12,16-19H,2-6,10,13-14H2,1H3/t16-,17?/m0/s1
InChIKeyOLCJQMHNQJDLAJ-BHWOMJMDSA-N
MW328.47 g/mol
LogP2.93
Rot. Bonds11

About (3S)-2-(benzenesulfonyl)undecane-1,3-diol

(3S)-2-(benzenesulfonyl)undecane-1,3-diol (PubChem CID 134983534) has the molecular formula C17H28O4S and a molecular weight of 328.47 g/mol. Its IUPAC name is (3S)-2-(benzenesulfonyl)undecane-1,3-diol.

Molecular Properties

Compound Name(3S)-2-(benzenesulfonyl)undecane-1,3-diol
PubChem CID134983534
Molecular FormulaC17H28O4S
Molecular Weight328.47 g/mol
Exact Mass328.17
IUPAC Name(3S)-2-(benzenesulfonyl)undecane-1,3-diol
SMILESCCCCCCCC[C@H](O)C(CO)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H28O4S/c1-2-3-4-5-6-10-13-16(19)17(14-18)22(20,21)15-11-8-7-9-12-15/h7-9,11-12,16-19H,2-6,10,13-14H2,1H3/t16-,17?/m0/s1
InChIKeyOLCJQMHNQJDLAJ-BHWOMJMDSA-N
XLogP2.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.47
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Propanol, 1-(phenylsulfonyl)-, (S)-
CID 11127286
1-(Benzenesulfonyl)hept-2-yn-4-ol
CID 44326882
2-Octoxyethylsulfonylbenzene
CID 44377556
1-(Benzenesulfonyl)propan-2-ol
CID 547258
1-(Phenylsulfanyl)-2-octanol
CID 11276474
3-(Benzenesulfonyl)cyclobutan-1-ol
CID 12442438
1-(2-Fluoro-1,1,3,3-tetraoxo-1lambda6,3lambda6-benzodithiol-2-yl)nonan-1-ol
CID 135004518
12,12-Difluoro-12-(phenylsulfonyl)dodecan-1-ol
CID 163297686
Thiophene-3-ol, tetrahydro-4-(phenylsulfonyl)-, 1,1-dioxide
CID 2829780
1,1-Bis(phenylsulfanyl)octan-2-ol
CID 12499757
(1R)-2-(benzenesulfonyl)-1-cyclohexylethanol
CID 12958388
(3R,4S)-2-(benzenesulfonyl)-3-methylnon-1-en-4-ol
CID 14891593

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(benzenesulfonyl)undecane-1,3-diol?
The IUPAC name of (3S)-2-(benzenesulfonyl)undecane-1,3-diol (CID 134983534) is (3S)-2-(benzenesulfonyl)undecane-1,3-diol.
What is the SMILES notation for (3S)-2-(benzenesulfonyl)undecane-1,3-diol?
The canonical SMILES for (3S)-2-(benzenesulfonyl)undecane-1,3-diol is CCCCCCCC[C@H](O)C(CO)S(=O)(=O)c1ccccc1.
What is the InChIKey of (3S)-2-(benzenesulfonyl)undecane-1,3-diol?
The InChIKey is OLCJQMHNQJDLAJ-BHWOMJMDSA-N. The full InChI is InChI=1S/C17H28O4S/c1-2-3-4-5-6-10-13-16(19)17(14-18)22(20,21)15-11-8-7-9-12-15/h7-9,11-12,16-19H,2-6,10,13-14H2,1H3/t16-,17?/m0/s1.
What are the key properties of (3S)-2-(benzenesulfonyl)undecane-1,3-diol?
(3S)-2-(benzenesulfonyl)undecane-1,3-diol has a molecular weight of 328.47 g/mol, XLogP of 2.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(benzenesulfonyl)undecane-1,3-diol is sourced from PubChem (CID 134983534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).