1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol

C14H17NO5S — CID 58481966

IUPAC1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol
SMILESC#CCCCC(O)C(c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O
InChIInChI=1S/C14H17NO5S/c1-3-4-5-6-13(16)14(21(2,19)20)11-7-9-12(10-8-11)15(17)18/h1,7-10,13-14,16H,4-6H2,2H3
InChIKeyDNRGSDDMXXZHDF-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.84
Rot. Bonds7

About 1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol

1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol (PubChem CID 58481966) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol.

Molecular Properties

Compound Name1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol
PubChem CID58481966
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol
SMILESC#CCCCC(O)C(c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O
InChIInChI=1S/C14H17NO5S/c1-3-4-5-6-13(16)14(21(2,19)20)11-7-9-12(10-8-11)15(17)18/h1,7-10,13-14,16H,4-6H2,2H3
InChIKeyDNRGSDDMXXZHDF-UHFFFAOYSA-N
XLogP1.84
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R,4R)-1,4-bis(methylsulfonyl)-4-(4-nitrophenyl)butyl]-4-nitrobenzene
CID 125465470
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CID 102548736
1-(4-methylsulfonylphenyl)pent-4-yn-1-ol
CID 115799453
N-[1-(4-nitrophenyl)ethyl]prop-2-yn-1-amine
CID 43297240
1-[4-(dihydroxyamino)phenyl]-1-(4-nitrophenyl)pent-4-yn-2-ol
CID 88896986
1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol
CID 143919567
bis(4-nitrophenyl)methanol
CID 12768612
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]methanesulfonamide
CID 3022661
(1S)-1-(5-nitro-2-pent-4-ynoxyphenyl)ethanol
CID 104890437
3-hydroxy-2-(4-nitrophenyl)sulfonyldecanoic acid
CID 170034710
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol?
The IUPAC name of 1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol (CID 58481966) is 1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol.
What is the SMILES notation for 1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol?
The canonical SMILES for 1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol is C#CCCCC(O)C(c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol?
The InChIKey is DNRGSDDMXXZHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-3-4-5-6-13(16)14(21(2,19)20)11-7-9-12(10-8-11)15(17)18/h1,7-10,13-14,16H,4-6H2,2H3.
What are the key properties of 1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol?
1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol has a molecular weight of 311.36 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-1-(4-nitrophenyl)hept-6-yn-2-ol is sourced from PubChem (CID 58481966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).