4-phenylbutan-2-yl sulfamate

C10H15NO3S — CID 24761702

IUPAC4-phenylbutan-2-yl sulfamate
SMILESCC(CCc1ccccc1)OS(N)(=O)=O
InChIInChI=1S/C10H15NO3S/c1-9(14-15(11,12)13)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,11,12,13)
InChIKeyXXPKMBMSYZNATL-UHFFFAOYSA-N
MW229.30 g/mol
LogP1.23
Rot. Bonds5

About 4-phenylbutan-2-yl sulfamate

4-phenylbutan-2-yl sulfamate (PubChem CID 24761702) has the molecular formula C10H15NO3S and a molecular weight of 229.30 g/mol. Its IUPAC name is 4-phenylbutan-2-yl sulfamate.

Molecular Properties

Compound Name4-phenylbutan-2-yl sulfamate
PubChem CID24761702
Molecular FormulaC10H15NO3S
Molecular Weight229.30 g/mol
Exact Mass229.08
IUPAC Name4-phenylbutan-2-yl sulfamate
SMILESCC(CCc1ccccc1)OS(N)(=O)=O
InChIInChI=1S/C10H15NO3S/c1-9(14-15(11,12)13)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,11,12,13)
InChIKeyXXPKMBMSYZNATL-UHFFFAOYSA-N
XLogP1.23
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methoxy-5-phenylpentan-3-yl) sulfamate
CID 102287508
ethyl 2-(4-phenylbutan-2-yloxysulfonyl)acetate
CID 23642774
[(2R)-5-phenylpentan-2-yl] methanesulfonate
CID 22827842
4-methylsulfonyl-1-phenylpentan-3-amine
CID 115794244
(2S)-4-phenylbutan-2-amine
CID 6994564
(2R,4S)-6-phenylhexane-2,4-diol
CID 101030295
1-methylsulfonyl-4-phenylbutan-2-amine
CID 115601043
3,4-dimethylhexylbenzene
CID 72602417
1,1,1-trifluoro-4-phenylbutane-2-sulfonamide
CID 114827612
4-methyl-4-methylsulfonyl-1-phenylpentan-3-amine
CID 115794021
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027
ethene;3-methylbutylbenzene
CID 145421013

Frequently Asked Questions

What is the IUPAC name of 4-phenylbutan-2-yl sulfamate?
The IUPAC name of 4-phenylbutan-2-yl sulfamate (CID 24761702) is 4-phenylbutan-2-yl sulfamate.
What is the SMILES notation for 4-phenylbutan-2-yl sulfamate?
The canonical SMILES for 4-phenylbutan-2-yl sulfamate is CC(CCc1ccccc1)OS(N)(=O)=O.
What is the InChIKey of 4-phenylbutan-2-yl sulfamate?
The InChIKey is XXPKMBMSYZNATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S/c1-9(14-15(11,12)13)7-8-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,11,12,13).
What are the key properties of 4-phenylbutan-2-yl sulfamate?
4-phenylbutan-2-yl sulfamate has a molecular weight of 229.30 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbutan-2-yl sulfamate is sourced from PubChem (CID 24761702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).